ChemSpider 2D Image | 2,4-Dibromophenyl isocyanate | C7H3Br2NO

2,4-Dibromophenyl isocyanate

  • Molecular FormulaC7H3Br2NO
  • Average mass276.913 Da
  • Monoisotopic mass274.858124 Da
  • ChemSpider ID3838711

More details:

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

2,4-Dibrom-1-isocyanatobenzol [German] [ACD/IUPAC Name]
2,4-Dibromo-1-isocyanatobenzene [ACD/IUPAC Name]
2,4-Dibromo-1-isocyanatobenzène [French] [ACD/IUPAC Name]
2,4-Dibromophenyl isocyanate
55076-90-9 [RN]
Benzene, 2,4-dibromo-1-isocyanato- [ACD/Index Name]
[55076-90-9] [RN]
2,4-dibromobenzenisocyanate
2,4DIBROMOPHENYLISOCYANATE
2,4-DIBROMOPHENYLISOCYANATE
More...

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

478830_ALDRICH [DBID]
ZINC02384707 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/22-36/37/38-42 Alfa Aesar L18713
      22-26-36/37-45 Alfa Aesar L18713
      6.1 Alfa Aesar L18713
      Danger Alfa Aesar L18713
      H334-H302-H332-H335-H315-H319 Alfa Aesar L18713
      HARMFUL / IRRITANT Alfa Aesar L18713
      P285-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar L18713

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

Density: 1.9±0.1 g/cm3
Boiling Point: 290.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.7±23.2 °C
Index of Refraction: 1.632
Molar Refractivity: 51.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 625.86
ACD/KOC (pH 5.5): 3494.00
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 625.86
ACD/KOC (pH 7.4): 3494.00
Polar Surface Area: 29 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 143.7±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00813  (Modified Grain method)
    Subcooled liquid VP: 0.0157 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):  3.075
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.634E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -2.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3950
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2465
   Biowin6 (MITI Non-Linear Model):   0.1087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 7.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  3.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.000305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8476 E-12 cm3/molecule-sec
      Half-Life =    12.619 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 2.667 (BCF = 464.7)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       28.1  hours   (1.171 days)
    Half-Life from Model Lake :      446.1  hours   (18.59 days)

 Removal In Wastewater Treatment:
    Total removal:              49.73  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.30  percent
    Total to Air:                0.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            303          1000       
   Water     14.1            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  7.83            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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