ChemSpider 2D Image | 3,5-Dichlorophenylisocyanide | C7H3Cl2N

3,5-Dichlorophenylisocyanide

  • Molecular FormulaC7H3Cl2N
  • Average mass172.011 Da
  • Monoisotopic mass170.964249 Da
  • ChemSpider ID2038928

More details:

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

1,3-Dichlor-5-isocyanobenzol [German] [ACD/IUPAC Name]
1,3-Dichloro-5-isocyanobenzene [ACD/IUPAC Name]
1,3-Dichloro-5-isocyanobenzène [French] [ACD/IUPAC Name]
3,5-Dichlorophenyl isocyanide
3,5-Dichlorophenylisocyanide
60357-67-7 [RN]
Benzene, 1,3-dichloro-5-isocyano- [ACD/Index Name]
[60357-67-7] [RN]
1,3-Dichloro-5-isocyano-benzene
3,5-DICHLORO PHENYL ISOCYANIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 4 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  77.82
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.316E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -1.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3008
   Biowin2 (Non-Linear Model)     :   0.0303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2374
   Biowin6 (MITI Non-Linear Model):   0.0746
 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):  137 Pa (1.03 mm Hg)
  Log Koa (Koawin est  ): 4.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-008 
       Octanol/air (Koa) model:  1.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-007 
       Mackay model           :  1.75E-006 
       Octanol/air (Koa) model:  1.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6763 E-12 cm3/molecule-sec
      Half-Life =     6.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    76.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703
      Log Koc:  2.847 

 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 = 1.904 (BCF = 80.19)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.018  hours
    Half-Life from Model Lake :        132  hours   (5.499 days)

 Removal In Wastewater Treatment:
    Total removal:              37.98  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     8.85  percent
    Total to Air:               29.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.09            153          1000       
   Water     12.7            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.695           8.1e+003     0          
     Persistence Time: 704 hr

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