ChemSpider 2D Image | Methyl (2R,3S)-N-Benzoyl-3-Phenylisoserine | C17H17NO4

Methyl (2R,3S)-N-Benzoyl-3-Phenylisoserine

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID158386
  • defined stereocentres - 2 of 2 defined stereocentres


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

(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phénylpropanoate de méthyle [French] [ACD/IUPAC Name]
(2R,3S)-N-Benzoyl-3-phenylisoserine methyl ester
32981-85-4 [RN]
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, methyl ester, (αR,βS)- [ACD/Index Name]
Methyl (2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate [ACD/IUPAC Name]
Methyl (2R,3S)-N-Benzoyl-3-Phenylisoserine
Methyl-(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoat [German] [ACD/IUPAC Name]
(2R,3S)-2-Hydroxy-3-(n-tertbutoxycarbonyl)amino-3-phenylmethylpropionate
(2R,3S)-methyl 3-benzamido-2-hydroxy-3-phenylpropanoate
(2R,3S)-Methyl3-benzamido-2-hydroxy-3-phenylpropanoate
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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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 280.6±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.15
ACD/KOC (pH 5.5): 462.79
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.15
ACD/KOC (pH 7.4): 462.78
Polar Surface Area: 76 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 242.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 9.49E-010 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):  903.2
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6425.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.669E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -11.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4043
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9895  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4753
   Biowin6 (MITI Non-Linear Model):   0.4023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1574
 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):  1.27E-007 Pa (9.49E-010 mm Hg)
  Log Koa (Koawin est  ): 12.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  0.665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6334 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.8
      Log Koc:  2.123 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.325 (BCF = 0.4736)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.248E+009  hours   (2.187E+008 days)
    Half-Life from Model Lake : 5.726E+010  hours   (2.386E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00514         10.4         1000       
   Water     31.3            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 633 hr




                    

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