ChemSpider 2D Image | Eudesmic acid | C10H12O5

Eudesmic acid

  • Molecular FormulaC10H12O5
  • Average mass212.199 Da
  • Monoisotopic mass212.068466 Da
  • ChemSpider ID8054

More details:

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

118-41-2 [RN]
204-248-2 [EINECS]
3,4,5-Trimethoxybenzoesäure [German] [ACD/IUPAC Name]
3,4,5-Trimethoxybenzoic acid [ACD/IUPAC Name]
3,4,5-Trimethoxy-benzoic acid
Acide 3,4,5-triméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy- [ACD/Index Name]
Eudesmic acid [Wiki]
Gallic acid trimethyl ether
TRIMETHYLGALLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00002501 [DBID]
92150_FLUKA [DBID]
AI3-21153 [DBID]
AIDS018095 [DBID]
AIDS-018095 [DBID]
CBDivE_013176 [DBID]
CBDivE_014084 [DBID]
CCRIS 4693 [DBID]
DivK1c_007015 [DBID]
KBio1_001959 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 128.8±20.0 °C
Index of Refraction: 1.524
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.90
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 174.0±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-006  (Modified Grain method)
    MP  (exp database):  172.3 deg C
    Subcooled liquid VP: 0.000231 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):  2482
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-011  atm-m3/mole
   Group Method:   2.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.762E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -9.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2191
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0612
   Biowin6 (MITI Non-Linear Model):   0.9573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2061
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0308 Pa (0.000231 mm Hg)
  Log Koa (Koawin est  ): 10.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-005 
       Octanol/air (Koa) model:  0.00658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00351 
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  0.345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9743 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.95
      Log Koc:  1.379 

 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: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.481E+004  hours   (1451 days)
    Half-Life from Model Lake : 3.799E+005  hours   (1.583E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.152           4.35         1000       
   Water     39              900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 846 hr

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