ChemSpider 2D Image | 1,1'-Methylenebis(4-isocyanobenzene) | C15H10N2

1,1'-Methylenebis(4-isocyanobenzene)

  • Molecular FormulaC15H10N2
  • Average mass218.253 Da
  • Monoisotopic mass218.084396 Da
  • ChemSpider ID456352

More details:

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

1,1'-Methylenbis(4-isocyanobenzol) [German] [ACD/IUPAC Name]
1,1'-Methylenebis(4-isocyanobenzene) [ACD/IUPAC Name]
1,1'-Méthylènebis(4-isocyanobenzène) [French] [ACD/IUPAC Name]
956-62-7 [RN]
Benzene, 1,1'-methylenebis[4-isocyano- [ACD/Index Name]
Phenyl isocyanide, 4,4'-methylenebis-
1-ISOCYANO-4-[(4-ISOCYANOPHENYL)METHYL]BENZENE
4,4'-Diisocyanodiphenylmethane
Bis(4-isocyanophenyl)methane
Bis-(4-isocyanophenyl)methane
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00407  (Modified Grain method)
    Subcooled liquid VP: 0.0085 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):  8.831
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -2.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6983
   Biowin2 (Non-Linear Model)     :   0.6193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0729
   Biowin6 (MITI Non-Linear Model):   0.0503
 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):  1.13 Pa (0.0085 mm Hg)
  Log Koa (Koawin est  ): 6.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-006 
       Octanol/air (Koa) model:  1.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.56E-005 
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.000114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1877 E-12 cm3/molecule-sec
      Half-Life =     1.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.962E+004
      Log Koc:  4.472 

 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 = 2.546 (BCF = 351.5)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.86  hours
    Half-Life from Model Lake :      275.1  hours   (11.46 days)

 Removal In Wastewater Treatment:
    Total removal:              42.56  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.10  percent
    Total to Air:                2.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             27.9         1000       
   Water     13.4            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  5.28            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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