ChemSpider 2D Image | Diisocyanatomethane | C3H2N2O2

Diisocyanatomethane

  • Molecular FormulaC3H2N2O2
  • Average mass98.060 Da
  • Monoisotopic mass98.011627 Da
  • ChemSpider ID102692

More details:






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

Diisocyanatomethan [German] [ACD/IUPAC Name]
Diisocyanatomethane [ACD/IUPAC Name]
Diisocyanatométhane [French] [ACD/IUPAC Name]
Methane, diisocyanato- [ACD/Index Name]
4747-90-4 [RN]
5048-64-6 [RN]
Diisocynatomethane
methylene diisocyanate
Methylene isocyanate
Methylenediisocyanate
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 105.1±23.0 °C at 760 mmHg
Vapour Pressure: 30.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 25.1±28.0 °C
Index of Refraction: 1.485
Molar Refractivity: 24.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.41
ACD/KOC (pH 5.5): 159.82
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.41
ACD/KOC (pH 7.4): 159.82
Polar Surface Area: 59 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 84.3±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.764e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.678E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -0.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7009
   Biowin2 (Non-Linear Model)     :   0.8343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4698
   Biowin6 (MITI Non-Linear Model):   0.5310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  969 Pa (7.27 mm Hg)
  Log Koa (Koawin est  ): 1.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-009 
       Octanol/air (Koa) model:  8.97E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-007 
       Mackay model           :  2.48E-007 
       Octanol/air (Koa) model:  7.18E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9340 E-12 cm3/molecule-sec
      Half-Life =    11.452 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00368 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.168  hours
    Half-Life from Model Lake :      95.78  hours   (3.991 days)

 Removal In Wastewater Treatment:
    Total removal:              59.79  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.88  percent
    Total to Air:               58.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46.8            275          1000       
   Water     47.2            360          1000       
   Soil      5.98            720          1000       
   Sediment  0.0908          3.24e+003    0          
     Persistence Time: 137 hr




                    

Click to predict properties on the Chemicalize site






Advertisement