ChemSpider 2D Image | 1-Bromo-4-isocyanatobenzene | C7H4BrNO

1-Bromo-4-isocyanatobenzene

  • Molecular FormulaC7H4BrNO
  • Average mass198.017 Da
  • Monoisotopic mass196.947617 Da
  • ChemSpider ID68133

More details:

Featured data source
The Merck Index Online

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

1-Bromo-4-isocyanatobenzene [ACD/IUPAC Name]
1-Brom-4-isocyanatobenzol [German] [ACD/IUPAC Name]
1-Bromo-4-isocyanatobenzène [French] [ACD/IUPAC Name]
219-662-9 [EINECS]
2493-02-9 [RN]
4-Bromophenyl Isocyanate
4-bromophenylcarbimide
Benzene, 1-bromo-4-isocyanato- [ACD/Index Name]
CY9035500
p-Bromophenyl isocyanate
More...

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

MFCD00002022 [DBID]
MGR77M31ZW [DBID]
241563_ALDRICH [DBID]
NSC 8037 [DBID]
NSC8037 [DBID]
UN2206 [DBID]
UNII:MGR77M31ZW [DBID]
UNII-MGR77M31ZW [DBID]
ZINC03861690 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 226.7±13.0 °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: 90.9±19.8 °C
Index of Refraction: 1.581
Molar Refractivity: 43.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.57
ACD/KOC (pH 5.5): 1525.16
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.57
ACD/KOC (pH 7.4): 1525.16
Polar Surface Area: 29 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 131.1±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0962  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  226 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  47.49
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.278E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -2.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5429
   Biowin2 (Non-Linear Model)     :   0.1853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3227
   Biowin6 (MITI Non-Linear Model):   0.2300
 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):  12 Pa (0.0902 mm Hg)
  Log Koa (Koawin est  ): 5.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  1.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.01E-006 
       Mackay model           :  2E-005 
       Octanol/air (Koa) model:  1.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3465 E-12 cm3/molecule-sec
      Half-Life =     7.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 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 = 1.982 (BCF = 95.92)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.32  hours
    Half-Life from Model Lake :      230.6  hours   (9.609 days)

 Removal In Wastewater Treatment:
    Total removal:              16.35  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    12.14  percent
    Total to Air:                4.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.14            191          1000       
   Water     14.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.982           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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