ChemSpider 2D Image | Methyl N-[(2'-cyano-4-biphenylyl)methyl]-L-valinate | C20H22N2O2

Methyl N-[(2'-cyano-4-biphenylyl)methyl]-L-valinate

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID18776173

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

137863-89-9 [RN]
L-Valine, N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-, methyl ester [ACD/Index Name]
Methyl (2S)-2-{[(2'-cyano-4-biphenylyl)methyl]amino}-3-methylbutanoate
Methyl N-[(2'-cyano-4-biphenylyl)methyl]-L-valinate [ACD/IUPAC Name]
Methyl N-[(2'-cyanobiphenyl-4-yl)methyl]-L-valinate
Methyl-N-[(2'-cyan-4-biphenylyl)methyl]-L-valinat [German] [ACD/IUPAC Name]
N-((2'-CYANO(1,1'-BIPHENYL)-4-YL)METHYL)-L-VALINE METHYL ESTER
N-[(2'-Cyano-4-biphénylyl)méthyl]-L-valinate de méthyle [French] [ACD/IUPAC Name]
(2S)-2-[[4-(2-cyanophenyl)benzyl]amino]-3-methyl-butyric acid methyl ester
(2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoic acid methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 477.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.8±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 174.30
ACD/KOC (pH 5.5): 886.52
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 827.05
ACD/KOC (pH 7.4): 4206.40
Polar Surface Area: 62 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 285.8±5.0 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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  33.83
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.483 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 :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2291
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1116
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1560
 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):  7.95E-005 Pa (5.96E-007 mm Hg)
  Log Koa (Koawin est  ): 12.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1521 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.101E+004
      Log Koc:  4.492 

 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 = 2.159 (BCF = 144.2)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.471E+006  hours   (3.946E+005 days)
    Half-Life from Model Lake : 1.033E+008  hours   (4.305E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00221         3.01         1000       
   Water     11.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.36            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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