ChemSpider 2D Image | N-(Cyanomethyl)-5,5-difluoro-2-{4'-[(2-pyridinylmethyl)sulfanyl]-2-biphenylyl}cyclohexanecarboxamide | C27H25F2N3OS

N-(Cyanomethyl)-5,5-difluoro-2-{4'-[(2-pyridinylmethyl)sulfanyl]-2-biphenylyl}cyclohexanecarboxamide

  • Molecular FormulaC27H25F2N3OS
  • Average mass477.569 Da
  • Monoisotopic mass477.168640 Da
  • ChemSpider ID9354139

More details:

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

Cyclohexanecarboxamide, N-(cyanomethyl)-5,5-difluoro-2-[4'-[(2-pyridinylmethyl)thio][1,1'-biphenyl]-2-yl]- [ACD/Index Name]
N-(Cyanmethyl)-5,5-difluor-2-{4'-[(2-pyridinylmethyl)sulfanyl]-2-biphenylyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(Cyanomethyl)-5,5-difluoro-2-{4'-[(2-pyridinylmethyl)sulfanyl]-2-biphenylyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-(Cyanométhyl)-5,5-difluoro-2-{4'-[(2-pyridinylméthyl)sulfanyl]-2-biphénylyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 688.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 369.9±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 130.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 315.05
ACD/KOC (pH 5.5): 2097.20
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.67
ACD/KOC (pH 7.4): 2241.16
Polar Surface Area: 91 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 368.8±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-015  (Modified Grain method)
    Subcooled liquid VP: 1.83E-012 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):  0.269
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.186E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -16.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7535
   Biowin2 (Non-Linear Model)     :   0.6853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5061  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2873
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9534
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 21.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  1.05E+009 
   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 =  34.9957 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.668 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    :  5.255E+007
      Log Koc:  7.721 

 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 = 3.451 (BCF = 2823)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.139E+014  hours   (3.808E+013 days)
    Half-Life from Model Lake :  9.97E+015  hours   (4.154E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       1.82e-006       7.33         1000       
   Water     2.18            4.32e+003    1000       
   Soil      73.6            8.64e+003    1000       
   Sediment  24.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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