ChemSpider 2D Image | toluene, 4-(2,2-dicyanoethenyl) | C11H8N2

toluene, 4-(2,2-dicyanoethenyl)

  • Molecular FormulaC11H8N2
  • Average mass168.195 Da
  • Monoisotopic mass168.068741 Da
  • ChemSpider ID231641

More details:

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

(4-Methylbenzyliden)malononitril [German] [ACD/IUPAC Name]
(4-Methylbenzylidene)malononitrile [ACD/IUPAC Name]
(4-Méthylbenzylidène)malononitrile [French] [ACD/IUPAC Name]
2-(4-Methylbenzylidene)malononitrile
2-(4-Methylbenzylidene)-malononitrile
2826-25-7 [RN]
4-METHYLBENZYLIDENEMALONONITRILE
MFCD00019789 [MDL number]
Propanedinitrile, 2-[(4-methylphenyl)methylene]- [ACD/Index Name]
toluene, 4-(2,2-dicyanoethenyl)
More...

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

Maybridge1_007066 [DBID]
NCIOpen2_001684 [DBID]
NSC98334 [DBID]
ZINC00097161 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 312.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 145.5±17.6 °C
Index of Refraction: 1.601
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.01
ACD/KOC (pH 5.5): 479.26
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.01
ACD/KOC (pH 7.4): 479.26
Polar Surface Area: 48 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 149.8±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) =  2.66
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000256 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):  303.9
       log Kow used: 2.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4110.6 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 :   1.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.734E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (exp database)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3361
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4356
   Biowin6 (MITI Non-Linear Model):   0.2600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0091
 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):  0.0341 Pa (0.000256 mm Hg)
  Log Koa (Koawin est  ): 8.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-005 
       Octanol/air (Koa) model:  9.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00316 
       Mackay model           :  0.00698 
       Octanol/air (Koa) model:  0.00792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1463 E-12 cm3/molecule-sec
      Half-Life =     1.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.961 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): 0.00507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1692
      Log Koc:  3.228 

 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 = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.029E+004  hours   (2095 days)
    Half-Life from Model Lake : 5.487E+005  hours   (2.286E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.116           35.7         1000       
   Water     17.8            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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