ChemSpider 2D Image | 2,4-Toluene Diisocyanate Dimer | C18H12N4O4

2,4-Toluene Diisocyanate Dimer

  • Molecular FormulaC18H12N4O4
  • Average mass348.312 Da
  • Monoisotopic mass348.085846 Da
  • ChemSpider ID84049

More details:

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

1,3-Bis(3-isocyanato-4-methylphenyl)-1,3-diazetidin-2,4-dion [German] [ACD/IUPAC Name]
1,3-Bis(3-isocyanato-4-methylphenyl)-1,3-diazetidine-2,4-dione [ACD/IUPAC Name]
1,3-Bis(3-isocyanato-4-méthylphényl)-1,3-diazétidine-2,4-dione [French] [ACD/IUPAC Name]
1,3-Diazetidine-2,4-dione, 1,3-bis(3-isocyanato-4-methylphenyl)- [ACD/Index Name]
2,4-Toluene Diisocyanate Dimer
247-953-0 [EINECS]
2,4-dioxo-1,3-diazetidine-1,3-bis(methyl-m-phenylene) diisocyanate
26747-90-0 [RN]
51019-08-0 [RN]
9019-84-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 497.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.5±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.92
ACD/KOC (pH 5.5): 2024.17
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.92
ACD/KOC (pH 7.4): 2024.17
Polar Surface Area: 99 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 255.1±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-011  (Modified Grain method)
    Subcooled liquid VP: 7.17E-009 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):  0.08745
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7181e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -8.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6911
   Biowin2 (Non-Linear Model)     :   0.3136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1919
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 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):  9.56E-007 Pa (7.17E-009 mm Hg)
  Log Koa (Koawin est  ): 14.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14 
       Octanol/air (Koa) model:  34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4353 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.305E+004
      Log Koc:  4.634 

 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 = 3.682 (BCF = 4813)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+007  hours   (5.27E+005 days)
    Half-Life from Model Lake :  1.38E+008  hours   (5.749E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0488          13.2         1000       
   Water     4.75            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  43              8.1e+003     0          
     Persistence Time: 2.77e+003 hr

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