ChemSpider 2D Image | 4-BROMO-2,6-DIMETHYLPHENYL ISOCYANATE | C9H8BrNO

4-BROMO-2,6-DIMETHYLPHENYL ISOCYANATE

  • Molecular FormulaC9H8BrNO
  • Average mass226.070 Da
  • Monoisotopic mass224.978912 Da
  • ChemSpider ID3630715

More details:

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

4-BROMO-2,6-DIMETHYLPHENYL ISOCYANATE
5-Brom-2-isocyanato-1,3-dimethylbenzol [German] [ACD/IUPAC Name]
5-Bromo-2-isocyanato-1,3-dimethylbenzene [ACD/IUPAC Name]
5-Bromo-2-isocyanato-1,3-diméthylbenzène [French] [ACD/IUPAC Name]
77159-76-3 [RN]
Benzene, 5-bromo-2-isocyanato-1,3-dimethyl- [ACD/Index Name]
2,6-Dimethyl-4-bromphenylisocyanat
4-bromo-2,6-dimethylbenzenisocyanate
4-BROMO-2,6-DIMETHYLPHENYLISOCYANATE
98%
More...

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

MFCD00037040 [DBID]
478628_ALDRICH [DBID]
ZINC02384716 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-26-36/37-45 Alfa Aesar L09375
      23/25-36/37/38-42 Alfa Aesar L09375
      6.1 Alfa Aesar L09375
      Danger Alfa Aesar L09375
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L09375
      H301-H330-H334-H315-H319-H335 Alfa Aesar L09375
      P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar L09375
      TOXIC Alfa Aesar L09375

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

Density: 1.4±0.1 g/cm3
Boiling Point: 280.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 123.5±25.9 °C
Index of Refraction: 1.564
Molar Refractivity: 52.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 893.97
ACD/KOC (pH 5.5): 4509.80
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 893.97
ACD/KOC (pH 7.4): 4509.80
Polar Surface Area: 29 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 161.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0168  (Modified Grain method)
    Subcooled liquid VP: 0.028 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):  3.937
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.3262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3057
   Biowin6 (MITI Non-Linear Model):   0.1619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  3.73 Pa (0.028 mm Hg)
  Log Koa (Koawin est  ): 6.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  2.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-005 
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  0.000161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4486 E-12 cm3/molecule-sec
      Half-Life =     1.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4228
      Log Koc:  3.626 

 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 = 2.825 (BCF = 668)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.325  hours
    Half-Life from Model Lake :      227.8  hours   (9.492 days)

 Removal In Wastewater Treatment:
    Total removal:              61.40  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.83  percent
    Total to Air:                2.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            27.2         1000       
   Water     11.5            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


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