ChemSpider 2D Image | 1-[(Diphenylmethylene)amino]cyclopropanecarbonitrile | C17H14N2

1-[(Diphenylmethylene)amino]cyclopropanecarbonitrile

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID9131066

More details:

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

1-[(Diphenylmethylen)amino]cyclopropancarbonitril [German] [ACD/IUPAC Name]
1-[(Diphenylmethylene)amino]cyclopropanecarbonitrile [ACD/IUPAC Name]
1-[(Diphénylméthylène)amino]cyclopropanecarbonitrile [French] [ACD/IUPAC Name]
89985-88-6 [RN]
Cyclopropanecarbonitrile, 1-[(diphenylmethylene)amino]- [ACD/Index Name]
1-((Diphenylmethylene)amino)cyclopropanecarbonitrile
1-(diphenylmethylene)amino-1-cyclopropanecarbonitrile
1-[(diphenylmethylidene)amino]cyclopropane-1-carbonitrile
MFCD28965107
N#CC1(CC1)N=C(C1=CC=CC=C1)C1=CC=CC=C1

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 399.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.4±25.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 78.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.82
    ACD/KOC (pH 5.5): 959.09
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.82
    ACD/KOC (pH 7.4): 959.10
    Polar Surface Area: 36 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 227.6±7.0 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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-006  (Modified Grain method)
    Subcooled liquid VP: 1.95E-005 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):  3.093
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17521 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0095
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2561
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6480 E-12 cm3/molecule-sec
      Half-Life =     1.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.272E+004
      Log Koc:  4.862 

 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 = 2.581 (BCF = 381)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.009E+004  hours   (3754 days)
    Half-Life from Model Lake : 9.829E+005  hours   (4.095E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0681          29.7         1000       
   Water     11              900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  4.75            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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