ChemSpider 2D Image | 1,3-diisocyanatobenzene | C8H4N2O2

1,3-diisocyanatobenzene

  • Molecular FormulaC8H4N2O2
  • Average mass160.130 Da
  • Monoisotopic mass160.027283 Da
  • ChemSpider ID29002

More details:

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

1,3-diisocyanatobenzene [ACD/IUPAC Name] [Wiki]
1,3-Diisocyanatobenzène [French] [ACD/IUPAC Name]
1,3-Diisocyanatobenzol [German] [ACD/IUPAC Name]
1,3-PHENYLENE DIISOCYANATE
123-61-5 [RN]
204-637-7 [EINECS]
B44H9MFH1S
Benzene, 1, 3-diisocyanato-
Benzene, 1,3-diisocyanato- [ACD/Index Name]
Benzene, m-diisocyanato-
More...

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

308234_ALDRICH [DBID]
AI3-28286 [DBID]
BRN 0776957 [DBID]
NSC 511721 [DBID]
NSC511721 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-26-36/37-45 Alfa Aesar L04642
      23/25-36/37/38-42 Alfa Aesar L04642
      6.1 Alfa Aesar L04642
      Danger Alfa Aesar L04642
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L04642
      H301-H330-H334-H315-H319-H335 Alfa Aesar L04642
      P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar L04642
      TOXIC Alfa Aesar L04642

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

Density: 1.2±0.1 g/cm3
Boiling Point: 226.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 99.1±28.0 °C
Index of Refraction: 1.567
Molar Refractivity: 44.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.67
ACD/KOC (pH 5.5): 876.49
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.67
ACD/KOC (pH 7.4): 876.49
Polar Surface Area: 59 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 136.8±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.134  (Modified Grain method)
    MP  (exp database):  49-51 deg C
    BP  (exp database):  121 @ 25 mm Hg deg C
    Subcooled liquid VP: 0.223 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):  128.2
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1072.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -3.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6713
   Biowin2 (Non-Linear Model)     :   0.6759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8453  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2686
   Biowin6 (MITI Non-Linear Model):   0.1657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  29.7 Pa (0.223 mm Hg)
  Log Koa (Koawin est  ): 6.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  9.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-006 
       Mackay model           :  8.07E-006 
       Octanol/air (Koa) model:  7.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3464 E-12 cm3/molecule-sec
      Half-Life =     4.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5512
      Log Koc:  3.741 

 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 = 1.759 (BCF = 57.36)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      75.38  hours   (3.141 days)
    Half-Life from Model Lake :      928.4  hours   (38.68 days)

 Removal In Wastewater Treatment:
    Total removal:               8.17  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.51  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.2             109          1000       
   Water     23.9            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.573           3.24e+003    0          
     Persistence Time: 482 hr

Click to predict properties on the Chemicalize site


Advertisement