ChemSpider 2D Image | 4,4'-Methylenedibenzonitrile | C15H10N2

4,4'-Methylenedibenzonitrile

  • Molecular FormulaC15H10N2
  • Average mass218.253 Da
  • Monoisotopic mass218.084396 Da
  • ChemSpider ID265482

More details:

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

10466-37-2 [RN]
4,4-(1-methylene) bis-Benzonitrile
4,4'-(1-METHYLENE) BIS-BENZONITRILE
4,4'-methanediyldibenzonitrile
4,4'-Methylendibenzonitril [German] [ACD/IUPAC Name]
4,4'-Methylenedibenzonitrile [ACD/IUPAC Name]
4,4'-Méthylènedibenzonitrile [French] [ACD/IUPAC Name]
4-[(4-cyanophenyl)methyl]benzonitrile
Benzonitrile, 4,4'-methylenebis- [ACD/Index Name]
[10466-37-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC174860 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 410.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 199.6±20.7 °C
Index of Refraction: 1.617
Molar Refractivity: 65.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.83
ACD/KOC (pH 5.5): 1603.52
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.83
ACD/KOC (pH 7.4): 1603.52
Polar Surface Area: 48 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 186.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-006  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  42.22
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-008  atm-m3/mole
   Group Method:   6.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3123
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2162
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0491
 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):  0.00425 Pa (3.19E-005 mm Hg)
  Log Koa (Koawin est  ): 8.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6450 E-12 cm3/molecule-sec
      Half-Life =     4.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.096E+004
      Log Koc:  4.321 

 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 = 1.694 (BCF = 49.47)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.315E+005  hours   (5477 days)
    Half-Life from Model Lake : 1.434E+006  hours   (5.976E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0494          97.1         1000       
   Water     12.6            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.369           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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