ChemSpider 2D Image | N-Benzyl-N-[(benzyloxy)carbonyl]-beta-alanine | C18H19NO4

N-Benzyl-N-[(benzyloxy)carbonyl]-β-alanine

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID19055403

More details:

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

252919-08-7 [RN]
3-{BENZYL[(BENZYLOXY)CARBONYL]AMINO}PROPANOIC ACID
N-Benzyl-N-[(benzyloxy)carbonyl]-β-alanin [German] [ACD/IUPAC Name]
N-Benzyl-N-[(benzyloxy)carbonyl]-β-alanine [ACD/IUPAC Name]
N-Benzyl-N-[(benzyloxy)carbonyl]-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[(phenylmethoxy)carbonyl]-N-(phenylmethyl)- [ACD/Index Name]
[252919-08-7] [RN]
3-(Benzyl((benzyloxy)carbonyl)amino)propanoic acid
3-(benzyl-benzyloxycarbonyl-amino)propanoic acid
3-[benzyl(phenylmethoxycarbonyl)amino]propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 506.8±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 260.3±29.8 °C
    Index of Refraction: 1.590
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 10.66
    ACD/KOC (pH 5.5): 81.86
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.36
    Polar Surface Area: 67 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 254.3±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  24.79
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0068
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0128
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5422
 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):  7.12E-005 Pa (5.34E-007 mm Hg)
  Log Koa (Koawin est  ): 15.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  1.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8761 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3361
      Log Koc:  3.526 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.400E-013  L/mol-sec
  Kb Half-Life at pH 8: 9.151E+010  years  
  Kb Half-Life at pH 7: 9.151E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.426E+010  hours   (3.511E+009 days)
    Half-Life from Model Lake : 9.192E+011  hours   (3.83E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       6.46e-007       7.58         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.76            3.24e+003    0          
     Persistence Time: 785 hr

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