ChemSpider 2D Image | Bitolylene diisocyanate | C16H12N2O2

Bitolylene diisocyanate

  • Molecular FormulaC16H12N2O2
  • Average mass264.279 Da
  • Monoisotopic mass264.089874 Da
  • ChemSpider ID6805

More details:

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

1,1'-Biphenyl, 4,4'-diisocyanato-3,3'-dimethyl- [ACD/Index Name]
202-112-7 [EINECS]
4,4'-Diisocyanato-3,3'-dimethyl-1,1'-biphenyl
4,4'-Diisocyanato-3,3'-dimethylbiphenyl [ACD/IUPAC Name]
4,4'-Diisocyanato-3,3'-dimethylbiphenyl [German] [ACD/IUPAC Name]
4,4'-Diisocyanato-3,3'-diméthylbiphényle [French] [ACD/IUPAC Name]
91-97-4 [RN]
Bitolylene diisocyanate
[91-97-4] [RN]
137534-82-8 [RN]
More...

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

9L950NB0HN [DBID]
MFCD00019908 [DBID]
BRN 2743710 [DBID]
CCRIS 8907 [DBID]
NSC 9599 [DBID]
NSC9599 [DBID]
UNII:9L950NB0HN [DBID]
UNII-9L950NB0HN [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 384.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 158.8±33.2 °C
Index of Refraction: 1.583
Molar Refractivity: 78.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2497.09
ACD/KOC (pH 5.5): 9407.60
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2497.09
ACD/KOC (pH 7.4): 9407.60
Polar Surface Area: 59 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 235.4±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-005  (Modified Grain method)
    MP  (exp database):  71 deg C
    BP  (exp database):  165 @ 0.75 mm Hg deg C
    Subcooled liquid VP: 6.01E-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):  0.1337
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.748E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -4.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7311
   Biowin2 (Non-Linear Model)     :   0.6011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0581
   Biowin6 (MITI Non-Linear Model):   0.0226
 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):  0.00801 Pa (6.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000374 
       Octanol/air (Koa) model:  0.00718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6733 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.692E+005
      Log Koc:  5.755 

 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 = 3.960 (BCF = 9114)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1015  hours   (42.3 days)
    Half-Life from Model Lake : 1.121E+004  hours   (467.2 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.197           13           1000       
   Water     3.85            900          1000       
   Soil      35.3            1.8e+003     1000       
   Sediment  60.6            8.1e+003     0          
     Persistence Time: 2.55e+003 hr

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