ChemSpider 2D Image | N-Benzoyl-D-phenylglycine | C15H13NO3

N-Benzoyl-D-phenylglycine

  • Molecular FormulaC15H13NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323918

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-(Benzoylamino)(phenyl)acetic acid [ACD/IUPAC Name]
(2R)-(Benzoylamino)(phenyl)essigsäure [German] [ACD/IUPAC Name]
(R)-2-Benzamido-2-phenylacetic acid
10419-67-7 [RN]
Acide (2R)-(benzoylamino)(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(benzoylamino)-, (αR)- [ACD/Index Name]
N-Benzoyl-D-phenylglycine
(2R)-2-PHENYL-2-(PHENYLFORMAMIDO)ACETIC ACID
(R)-2-Benzamido-2-phenylacetic acid|Bz-D-Phg-OH
(R)-2-Benzamido-2-phenylaceticacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-007 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):  361
       log Kow used: 2.09 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1450 mg/L (17 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1625.6 mg/L
    Wat Sol (Exper. database match) =  1450.00
       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 :   5.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.940E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1650
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9895  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.2043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0299
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3889 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.2
      Log Koc:  2.430 

 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: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+010  hours   (6.697E+008 days)
    Half-Life from Model Lake : 1.753E+011  hours   (7.306E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       7.43e-006       14           1000       
   Water     21.8            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 719 hr

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