ChemSpider 2D Image | 3-CHLORO-4-METHOXYPHENYL ISOCYANATE | C8H6ClNO2

3-CHLORO-4-METHOXYPHENYL ISOCYANATE

  • Molecular FormulaC8H6ClNO2
  • Average mass183.592 Da
  • Monoisotopic mass183.008713 Da
  • ChemSpider ID107087

More details:

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

249-005-1 [EINECS]
28395-76-8 [RN]
2-Chlor-4-isocyanato-1-methoxybenzol [German] [ACD/IUPAC Name]
2-Chloro-4-isocyanato-1-methoxybenzene [ACD/IUPAC Name]
2-Chloro-4-isocyanato-1-méthoxybenzène [French] [ACD/IUPAC Name]
2-Chloro-4-isocyanatophenyl methyl ether
3-CHLORO-4-METHOXYPHENYL ISOCYANATE
Benzene, 2-chloro-4-isocyanato-1-methoxy- [ACD/Index Name]
2-Chloro-4-isocyanato-1-methoxy-benzene
2-chloro-4-isocyanatoanisole
More...

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

MFCD02093651 [DBID]
512095_ALDRICH [DBID]
CCRIS 4693 [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: 271.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 118.1±24.6 °C
    Index of Refraction: 1.535
    Molar Refractivity: 46.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.57
    ACD/KOC (pH 5.5): 950.70
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.57
    ACD/KOC (pH 7.4): 950.70
    Polar Surface Area: 39 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 149.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0652  (Modified Grain method)
    Subcooled liquid VP: 0.0697 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):  77.51
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -3.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6096
   Biowin2 (Non-Linear Model)     :   0.6535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3924
   Biowin6 (MITI Non-Linear Model):   0.2157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2460
 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):  9.29 Pa (0.0697 mm Hg)
  Log Koa (Koawin est  ): 6.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E-007 
       Octanol/air (Koa) model:  1.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  9.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7171 E-12 cm3/molecule-sec
      Half-Life =     1.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1124
      Log Koc:  3.051 

 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 = 1.855 (BCF = 71.64)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.16  hours   (3.298 days)
    Half-Life from Model Lake :      977.2  hours   (40.72 days)

 Removal In Wastewater Treatment:
    Total removal:              10.03  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.36  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            33.3         1000       
   Water     17.8            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.846           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement