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Search term: MF = 'C_{12}H_{12}NO_{3}'
ChemSpider 2D Image | (2R)-2-{[(2E)-3-Phenyl-2-propenoyl]amino}propanoate | C12H12NO3

(2R)-2-{[(2E)-3-Phenyl-2-propenoyl]amino}propanoate

  • Molecular FormulaC12H12NO3
  • Average mass218.229 Da
  • Monoisotopic mass218.082260 Da
  • ChemSpider ID1721908

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-{[(2E)-3-Phenyl-2-propenoyl]amino}propanoat [German] [ACD/IUPAC Name]
(2R)-2-{[(2E)-3-Phenyl-2-propenoyl]amino}propanoate [ACD/IUPAC Name]
(2R)-2-{[(2E)-3-Phényl-2-propenoyl]amino}propanoate [French] [ACD/IUPAC Name]
D-Alanine, N-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-, ion(1-) [ACD/Index Name]

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

ZINC03070340 [DBID]

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

Density:
Boiling Point: 487.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 248.3±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-008  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  2308
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0541
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0471  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1273  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3709
   Biowin6 (MITI Non-Linear Model):   0.2305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1965
 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):  0.000365 Pa (2.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00821 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7259 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.3859 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.528 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]
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.14
      Log Koc:  1.974 

 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: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.604E+009  hours   (3.169E+008 days)
    Half-Life from Model Lake : 8.296E+010  hours   (3.457E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  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       3.36e-006       5.9          1000       
   Water     30.6            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 640 hr

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