ChemSpider 2D Image | N~2~-[(2'-Cyano-4-biphenylyl)methyl]-N~2~-methyl-N-[2-(trifluoromethyl)phenyl]glycinamide | C24H20F3N3O

N2-[(2'-Cyano-4-biphenylyl)methyl]-N2-methyl-N-[2-(trifluoromethyl)phenyl]glycinamide

  • Molecular FormulaC24H20F3N3O
  • Average mass423.430 Da
  • Monoisotopic mass423.155853 Da
  • ChemSpider ID11795417

More details:

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

Acetamide, 2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]methylamino]-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
N2-[(2'-Cyan-4-biphenylyl)methyl]-N2-methyl-N-[2-(trifluormethyl)phenyl]glycinamid [German] [ACD/IUPAC Name]
N2-[(2'-Cyano-4-biphenylyl)methyl]-N2-methyl-N-[2-(trifluoromethyl)phenyl]glycinamide [ACD/IUPAC Name]
N2-[(2'-Cyano-4-biphénylyl)méthyl]-N2-méthyl-N-[2-(trifluorométhyl)phényl]glycinamide [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: 586.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.5±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 111.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 377.58
ACD/KOC (pH 5.5): 1815.66
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1034.60
ACD/KOC (pH 7.4): 4975.09
Polar Surface Area: 56 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 326.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  0.3573
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3374
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3591  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2893
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0127
 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):  4.95E-008 Pa (3.71E-010 mm Hg)
  Log Koa (Koawin est  ): 16.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.6 
       Octanol/air (Koa) model:  2.49E+003 
   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 =  22.6095 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.677 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    :  6.251E+005
      Log Koc:  5.796 

 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 = 2.476 (BCF = 299)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.789E+010  hours   (1.579E+009 days)
    Half-Life from Model Lake : 4.133E+011  hours   (1.722E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000208        11.4         1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.32            3.89e+004    0          
     Persistence Time: 8.2e+003 hr

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