ChemSpider 2D Image | MFCD03547891 | C10H11NO3

MFCD03547891

  • Molecular FormulaC10H11NO3
  • Average mass193.199 Da
  • Monoisotopic mass193.073898 Da
  • ChemSpider ID82635
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

17966-60-8 [RN]
Alanine, N-benzoyl- [ACD/Index Name]
MFCD03547891
N-Benzoylalanin [German] [ACD/IUPAC Name]
N-Benzoylalanine [ACD/IUPAC Name]
N-Benzoylalanine [French] [ACD/IUPAC Name]
N-benzoyl-L-alanine [ACD/IUPAC Name]
(2R)-2-(phenylformamido)propanoic acid
(2R)-2-benzamidopropanoic acid
[17966-60-8]
More...

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

MFCD00063127 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 452.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 227.4±24.0 °C
Index of Refraction: 1.555
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): -2.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 157.8±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-007  (Modified Grain method)
    MP  (exp database):  165.5 deg C
    Subcooled liquid VP: 1.23E-005 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):  8462
       log Kow used: 0.88 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4000 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97280 mg/L
    Wat Sol (Exper. database match) =  4000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -10.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0665
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1046  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1649  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4360
   Biowin6 (MITI Non-Linear Model):   0.3749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0494
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.0475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9302 E-12 cm3/molecule-sec
      Half-Life =     0.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.54
      Log Koc:  1.062 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.495E+008  hours   (3.539E+007 days)
    Half-Life from Model Lake : 9.267E+009  hours   (3.861E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.39e-005       18.4         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr




                    

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