ChemSpider 2D Image | N-{(2S)-1-[(Cyanomethyl)amino]-4-methyl-1-oxo-2-pentanyl}-4-biphenylcarboxamide | C21H23N3O2

N-{(2S)-1-[(Cyanomethyl)amino]-4-methyl-1-oxo-2-pentanyl}-4-biphenylcarboxamide

  • Molecular FormulaC21H23N3O2
  • Average mass349.426 Da
  • Monoisotopic mass349.179016 Da
  • ChemSpider ID8082018

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[(1S)-1-[[(cyanomethyl)amino]carbonyl]-3-methylbutyl]- [ACD/Index Name]
N-{(2S)-1-[(Cyanmethyl)amino]-4-methyl-1-oxo-2-pentanyl}-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-{(2S)-1-[(Cyanomethyl)amino]-4-methyl-1-oxo-2-pentanyl}-4-biphenylcarboxamide [ACD/IUPAC Name]
N-{(2S)-1-[(Cyanométhyl)amino]-4-méthyl-1-oxo-2-pentanyl}-4-biphénylcarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 627.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.5±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.41
ACD/KOC (pH 5.5): 583.98
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.41
ACD/KOC (pH 7.4): 583.98
Polar Surface Area: 82 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 310.7±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-014  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  14.32
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  261.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.289E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -12.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4366
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0698
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3792
 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):  4.19E-009 Pa (3.14E-011 mm Hg)
  Log Koa (Koawin est  ): 15.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  717 
       Octanol/air (Koa) model:  713 
   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 =  27.2415 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.712 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    :  1.958E+004
      Log Koc:  4.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.441 (BCF = 27.6)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.159E+011  hours   (8.995E+009 days)
    Half-Life from Model Lake : 2.355E+012  hours   (9.812E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00207         9.42         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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