ChemSpider 2D Image | Sinapinic acid | C11H12O5

Sinapinic acid

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID553361
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
(E)-sinapic acid
208-487-3 [EINECS]
2-propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)- [ACD/Index Name]
2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-
3 5-dimethoxy-4-hydroxycinnamic acid
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004401 [DBID]
49508_FLUKA [DBID]
530-59-6 7362-37-0 [DBID]
85429_FLUKA [DBID]
AIDS024970 [DBID]
AIDS-024970 [DBID]
C00482 [DBID]
CCRIS 4693 [DBID]
CHEBI:15714 [DBID]
D7927_SIGMA [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      203-205 °C (Decomposes, Literature) Indofine [01-1354]
      195 °C (Decomposes) Alfa Aesar
      203-205 °C (Decomposes) OU Chemical Safety Data (No longer updated) More details
      195 °C Jean-Claude Bradley Open Melting Point Dataset 28528
      195 °C (Decomposes) Alfa Aesar A15676
      202 °C (Decomposes, Decomposes) Oakwood
      203-205 °C (Decomposes, Literature) Indofine [01-1354] , [01-1354]
      192 °C FooDB FDB010557
      202 °C Sigma-Aldrich SIAL-49508
      202 °C (Decomposes) Oakwood 011152
    • Experimental Solubility:

      H2O: slightly soluble Indofine [01-1354]
  • Miscellaneous
    • Appearance:

      yellow-brown crystalline powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases. Combustible. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A15676
      26-37-60 Alfa Aesar A15676
      36/37/38 Alfa Aesar A15676
      H315-H319-H335 Alfa Aesar A15676
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15676
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15676
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15676
    • Chemical Class:

      A sinapic acid in which the double bond has <stereo>trans</stereo>-configuration. ChEBI CHEBI:15714
      A sinapic acid in which the double bond has trans-configuration. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15714, CHEBI:15714
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEBI and ChEMBL]
      Pterogyne nitens (Fabaceae), Citrus sp. (Rutaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEBI and ChEMBL]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 403.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 158.6±20.8 °C
Index of Refraction: 1.604
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.28
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 171.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-007  (Modified Grain method)
    Subcooled liquid VP: 6.68E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7082
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8221.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-015  atm-m3/mole
   Group Method:   1.65E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0931
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0084  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7106
   Biowin6 (MITI Non-Linear Model):   0.6587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9626
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000891 Pa (6.68E-006 mm Hg)
  Log Koa (Koawin est  ): 13.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  22.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.5562 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 178.2162 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.720 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.3
      Log Koc:  1.616 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.313E+009  hours   (2.214E+008 days)
    Half-Life from Model Lake : 5.796E+010  hours   (2.415E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.11e-006       1.38         1000       
   Water     32.3            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 627 hr




                    

Click to predict properties on the Chemicalize site






Advertisement