ChemSpider 2D Image | 3,4-Dichlorophenyl isocyanate | C7H3Cl2NO

3,4-Dichlorophenyl isocyanate

  • Molecular FormulaC7H3Cl2NO
  • Average mass188.011 Da
  • Monoisotopic mass186.959167 Da
  • ChemSpider ID7325

More details:

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

1,2-Dichlor-4-isocyanatobenzol [German] [ACD/IUPAC Name]
1,2-Dichloro-4-isocyanatobenzene [ACD/IUPAC Name]
1,2-Dichloro-4-isocyanatobenzène [French] [ACD/IUPAC Name]
102-36-3 [RN]
203-026-2 [EINECS]
3,4-Dichlorophenyl isocyanate
Benzene, 1,2-dichloro-4-isocyanato- [ACD/Index Name]

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

AI3-28284 [DBID]
BRN 0608325 [DBID]
HSDB 5348 [DBID]
MFCD00002017 [DBID]
NCGC00090976-01 [DBID]
NSC 76605 [DBID]
NSC76605 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1669
    • Safety:

      20-25-36/37/38-42 Alfa Aesar A16298
      22-26-36/37-45 Alfa Aesar A16298
      6.1 Alfa Aesar A16298
      Danger Alfa Aesar A16298
      Danger Biosynth W-108875
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A16298
      GHS06; GHS08 Biosynth W-108875
      H301; H315; H317; H319; H332; H334; H335 Biosynth W-108875
      H301-H334-H332-H315-H319-H335 Alfa Aesar A16298
      P261; P280; P301+P310; P305+P351+P338; P342+P311 Biosynth W-108875
      P285-P261-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar A16298
      T Abblis Chemicals AB1003913
      TBC SynQuest 4639-5-22
      Toxic/Harmful/Irritant/Air Sensitive/Store under Argon SynQuest 4639-5-22

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 233.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 106.1±12.4 °C
Index of Refraction: 1.575
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 446.73
ACD/KOC (pH 5.5): 2744.79
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 446.73
ACD/KOC (pH 7.4): 2744.79
Polar Surface Area: 29 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 137.2±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0715  (Modified Grain method)
    MP  (exp database):  43 deg C
    BP  (exp database):  113 @ 9.75 mm Hg deg C
    VP  (exp database):  5.60E-01 mm Hg at 43 deg C
    Subcooled liquid VP: 0.104 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):  24.33
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.270E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2932
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1898
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 6.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  3.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  2.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4393 E-12 cm3/molecule-sec
      Half-Life =    24.347 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-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 = 2.289 (BCF = 194.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.671  hours
    Half-Life from Model Lake :      198.7  hours   (8.277 days)

 Removal In Wastewater Treatment:
    Total removal:              28.85  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    24.02  percent
    Total to Air:                4.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.77            584          1000       
   Water     12.7            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.04e+003 hr


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