ChemSpider 2D Image | Benzyl O-benzylserinate | C17H19NO3

Benzyl O-benzylserinate

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID2037420

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

67321-05-5 [RN]
Benzyl O-benzyl-L-serinate
Benzyl O-benzylserinate [ACD/IUPAC Name]
Benzyl-O-benzylserinat [German] [ACD/IUPAC Name]
L-serine, O-(phenylmethyl)-, phenylmethyl ester
O-Benzylsérinate de benzyle [French] [ACD/IUPAC Name]
Serine, O-(phenylmethyl)-, phenylmethyl ester [ACD/Index Name]
(S)-Benzyl 2-amino-3-(benzyloxy)propanoate
(S)-BENZYL-2-AMINO-3-(BENZYLOXY)PROPANOAE
(S)-benzyl2-amino-3-(benzyloxy)propanoate
More...

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: 438.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 181.5±22.3 °C
    Index of Refraction: 1.573
    Molar Refractivity: 81.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 19.92
    ACD/KOC (pH 5.5): 202.01
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 73.98
    ACD/KOC (pH 7.4): 750.20
    Polar Surface Area: 62 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 246.4±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  3161
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  875.82 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -8.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2113
   Biowin6 (MITI Non-Linear Model):   0.0851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2555
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.0154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.552 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4653 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2389
      Log Koc:  3.378 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.800  days   
  Kb Half-Life at pH 7:       1.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.817 (BCF = 6.558)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.717E+007  hours   (1.132E+006 days)
    Half-Life from Model Lake : 2.964E+008  hours   (1.235E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.00075         3.98         1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 705 hr

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