ChemSpider 2D Image | (2R)-1-Cyano-2-butanyl [(1S)-1-(3-{[(4-cyano-3-methoxyphenyl)carbamoyl]amino}phenyl)ethyl]carbamate | C23H25N5O4

(2R)-1-Cyano-2-butanyl [(1S)-1-(3-{[(4-cyano-3-methoxyphenyl)carbamoyl]amino}phenyl)ethyl]carbamate

  • Molecular FormulaC23H25N5O4
  • Average mass435.476 Da
  • Monoisotopic mass435.190643 Da
  • ChemSpider ID8021551

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-1-Cyan-2-butanyl-[(1S)-1-(3-{[(4-cyan-3-methoxyphenyl)carbamoyl]amino}phenyl)ethyl]carbamat [German] [ACD/IUPAC Name]
(2R)-1-Cyano-2-butanyl [(1S)-1-(3-{[(4-cyano-3-methoxyphenyl)carbamoyl]amino}phenyl)ethyl]carbamate [ACD/IUPAC Name]
[(1S)-1-(3-{[(4-Cyano-3-méthoxyphényl)carbamoyl]amino}phényl)éthyl]carbamate de (2R)-1-cyano-2-butanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[3-[[[(4-cyano-3-methoxyphenyl)amino]carbonyl]amino]phenyl]ethyl]-, (1R)-1-(cyanomethyl)propyl ester [ACD/Index Name]
297730-05-3 [RN]
VX-148

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.1±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.68
ACD/KOC (pH 5.5): 1081.96
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.66
ACD/KOC (pH 7.4): 1081.80
Polar Surface Area: 136 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 345.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-014  (Modified Grain method)
    Subcooled liquid VP: 1.94E-011 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):  0.7533
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042462 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -20.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3657
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9672  (months      )
   Biowin4 (Primary Survey Model) :   3.3598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1912
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0266
 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):  2.59E-009 Pa (1.94E-011 mm Hg)
  Log Koa (Koawin est  ): 24.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+003 
       Octanol/air (Koa) model:  2.56E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4294 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.925E+004
      Log Koc:  4.594 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.825E-006  L/mol-sec
  Kb Half-Life at pH 8:    2488.812  years  
  Kb Half-Life at pH 7: 2.489E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.116 (BCF = 130.5)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+019  hours   (4.758E+017 days)
    Half-Life from Model Lake : 1.246E+020  hours   (5.19E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       4.41e-011       1.25         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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