ChemSpider 2D Image | {4-[(2-Cyanobenzyl)oxy]benzylidene}malononitrile | C18H11N3O

{4-[(2-Cyanobenzyl)oxy]benzylidene}malononitrile

  • Molecular FormulaC18H11N3O
  • Average mass285.299 Da
  • Monoisotopic mass285.090210 Da
  • ChemSpider ID2793554

More details:

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

{4-[(2-Cyanbenzyl)oxy]benzyliden}malononitril [German] [ACD/IUPAC Name]
{4-[(2-Cyanobenzyl)oxy]benzylidene}malononitrile [ACD/IUPAC Name]
{4-[(2-Cyanobenzyl)oxy]benzylidène}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylene]- [ACD/Index Name]
{4-[(2-cyanobenzyl)oxy]benzylidene}propanedinitrile
2-({4-[(2-cyanophenyl)methoxy]phenyl}methylidene)propanedinitrile
2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]propanedinitrile
2-[4-(2-Cyano-benzyloxy)-benzylidene]-malononitrile
355391-82-1 [RN]

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

ZINC04180237 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 511.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 203.7±21.6 °C
    Index of Refraction: 1.623
    Molar Refractivity: 80.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.39
    ACD/KOC (pH 5.5): 1204.68
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.39
    ACD/KOC (pH 7.4): 1204.68
    Polar Surface Area: 81 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 64.6±5.0 dyne/cm
    Molar Volume: 228.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 8.25E-008 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):  9.141
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.934 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.873E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -10.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6646
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2898
   Biowin6 (MITI Non-Linear Model):   0.0562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1698
 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):  1.1E-005 Pa (8.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  26.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9947 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.427 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.556E+004
      Log Koc:  4.980 

 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 = 1.958 (BCF = 90.84)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.562E+009  hours   (6.51E+007 days)
    Half-Life from Model Lake : 1.704E+010  hours   (7.101E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       6.94e-005       8.84         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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