ChemSpider 2D Image | 2-(4-Chlorophenoxy)-2-methylpropanoyl chloride | C10H10Cl2O2

2-(4-Chlorophenoxy)-2-methylpropanoyl chloride

  • Molecular FormulaC10H10Cl2O2
  • Average mass233.091 Da
  • Monoisotopic mass232.005783 Da
  • ChemSpider ID2061495

More details:

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

2-(4-Chlorophenoxy)-2-methylpropanoyl chloride [ACD/IUPAC Name]
2-(4-Chlorophenoxy)-2-methylpropionyl chloride
2-(4-Chlorphenoxy)-2-methylpropanoylchlorid [German] [ACD/IUPAC Name]
255-286-1 [EINECS]
5542-60-9 [RN]
Chlorure de 2-(4-chlorophénoxy)-2-méthylpropanoyle [French] [ACD/IUPAC Name]
Propanoyl chloride, 2-(4-chlorophenoxy)-2-methyl- [ACD/Index Name]
(p-chlorophenoxy)isobutyroyl chloride
2-(4-Chlorophenoxy)-2,2-dimethylacetyl chloride
2-(4-CHLOROPHENOXY)-2-METHYLPROPANOYLCHLORIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00128244 [DBID]
CCRIS 4693 [DBID]
ZINC02582020 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 284.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 112.5±19.4 °C
    Index of Refraction: 1.529
    Molar Refractivity: 56.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.79
    ACD/KOC (pH 5.5): 1710.77
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 230.79
    ACD/KOC (pH 7.4): 1710.77
    Polar Surface Area: 26 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 183.5±3.0 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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00189  (Modified Grain method)
    Subcooled liquid VP: 0.00486 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):  327.6
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.769E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -2.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4021
   Biowin2 (Non-Linear Model)     :   0.1429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2072  (months      )
   Biowin4 (Primary Survey Model) :   3.2698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3214
   Biowin6 (MITI Non-Linear Model):   0.1014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2633
 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):  0.648 Pa (0.00486 mm Hg)
  Log Koa (Koawin est  ): 5.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-006 
       Octanol/air (Koa) model:  4.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.00037 
       Octanol/air (Koa) model:  3.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3394 E-12 cm3/molecule-sec
      Half-Life =     1.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.5
      Log Koc:  2.192 

 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 = 1.059 (BCF = 11.46)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.16  hours   (1.465 days)
    Half-Life from Model Lake :      511.6  hours   (21.32 days)

 Removal In Wastewater Treatment:
    Total removal:               4.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.48  percent
    Total to Air:                1.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            35           1000       
   Water     23.8            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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