ChemSpider 2D Image | 4-(Chloromethyl)Phenyl Isocyanate | C8H6ClNO

4-(Chloromethyl)Phenyl Isocyanate

  • Molecular FormulaC8H6ClNO
  • Average mass167.592 Da
  • Monoisotopic mass167.013794 Da
  • ChemSpider ID2015121

More details:

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

1-(Chlormethyl)-4-isocyanatobenzol [German] [ACD/IUPAC Name]
1-(Chloromethyl)-4-isocyanatobenzene [ACD/IUPAC Name]
1-(Chlorométhyl)-4-isocyanatobenzène [French] [ACD/IUPAC Name]
29173-65-7 [RN]
4-(Chloromethyl)Phenyl Isocyanate
Benzene, 1-(chloromethyl)-4-isocyanato- [ACD/Index Name]
[29173-65-7] [RN]
1-(Chloromethyl)-4-isocyanato-benzene
4- PHENYLISOCYANATE
4-(chloromethyl)benzenisocyanate
More...

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

MFCD00134403 [DBID]
375047_ALDRICH [DBID]
ZINC00152307 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 247.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 94.7±11.8 °C
Index of Refraction: 1.543
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.45
ACD/KOC (pH 5.5): 739.12
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.45
ACD/KOC (pH 7.4): 739.12
Polar Surface Area: 29 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 144.0±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0718  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  79.7
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -2.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5564
   Biowin2 (Non-Linear Model)     :   0.2272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1918
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4324
 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):  9.05 Pa (0.0679 mm Hg)
  Log Koa (Koawin est  ): 5.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-007 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.65E-005 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5609 E-12 cm3/molecule-sec
      Half-Life =     4.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2989
      Log Koc:  3.475 

 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 = 1.914 (BCF = 81.96)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.706  hours
    Half-Life from Model Lake :      214.4  hours   (8.935 days)

 Removal In Wastewater Treatment:
    Total removal:              14.56  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.36  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       2.59            100          1000       
   Water     14.5            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.811           8.1e+003     0          
     Persistence Time: 988 hr

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