ChemSpider 2D Image | 4,4'-Methylenediphenylene diisocyanate | C15H10N2O2

4,4'-Methylenediphenylene diisocyanate

  • Molecular FormulaC15H10N2O2
  • Average mass250.252 Da
  • Monoisotopic mass250.074234 Da
  • ChemSpider ID7289

More details:

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

4,4'-Methylenediphenylene diisocyanate
1,1'-methanediylbis(4-isocyanatobenzene)
1,1'-Methylenbis(4-isocyanatobenzol) [German] [ACD/IUPAC Name]
1,1'-Methylenebis(4-isocyanatobenzene) [ACD/IUPAC Name]
1,1'-Méthylènebis(4-isocyanatobenzène) [French] [ACD/IUPAC Name]
101-68-8 [RN]
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
202-966-0 [EINECS]
26447-40-5 [RN]
4,4′-Methylenebis(phenyl isocyanate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:53218 [DBID]
MFCD00036131 [DBID]
256439_ALDRICH [DBID]
33428_RIEDEL [DBID]
AI3-15256 [DBID]
BRN 0797662 [DBID]
CCRIS 2303 [DBID]
CCRIS 5836 [DBID]
HSDB 2630 [DBID]
NCGC00091061-01 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 373.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 154.0±31.3 °C
Index of Refraction: 1.588
Molar Refractivity: 74.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1940.58
ACD/KOC (pH 5.5): 7854.14
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1940.58
ACD/KOC (pH 7.4): 7854.14
Polar Surface Area: 59 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 221.1±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000189  (Modified Grain method)
    MP  (exp database):  38 deg C
    BP  (exp database):  196 @ 0.7 mm Hg deg C
    VP  (exp database):  5.00E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 6.72E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8288
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.509E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -4.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6831
   Biowin2 (Non-Linear Model)     :   0.5080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0223
   Biowin6 (MITI Non-Linear Model):   0.0206
 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):  0.000896 Pa (6.72E-006 mm Hg)
  Log Koa (Koawin est  ): 9.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00335 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.211 
       Octanol/air (Koa) model:  0.0818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5639 E-12 cm3/molecule-sec
      Half-Life =     0.925 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.762E+005
      Log Koc:  5.575 

 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 = 3.316 (BCF = 2070)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1036  hours   (43.19 days)
    Half-Life from Model Lake : 1.144E+004  hours   (476.7 days)

 Removal In Wastewater Treatment:
    Total removal:              83.56  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.452           22.2         1000       
   Water     9.47            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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