ChemSpider 2D Image | 2-Methyl-2-phenoxypropanoyl chloride | C10H11ClO2

2-Methyl-2-phenoxypropanoyl chloride

  • Molecular FormulaC10H11ClO2
  • Average mass198.646 Da
  • Monoisotopic mass198.044754 Da
  • ChemSpider ID13925130

More details:

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

2-Methyl-2-phenoxypropanoyl chloride [ACD/IUPAC Name]
2-Methyl-2-phenoxypropanoylchlorid [German] [ACD/IUPAC Name]
Chlorure de 2-méthyl-2-phénoxypropanoyle [French] [ACD/IUPAC Name]
Propanoyl chloride, 2-methyl-2-phenoxy- [ACD/Index Name]
2-methyl-2-phenoxypropanoyl chloride|propanoyl chloride, 2-methyl-2-phenoxy-
2-Methyl-2-phenoxy-propionyl chloride
50389-29-2 [RN]
MFCD11939214 [MDL number]
VS-04707

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 249.3±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.7±3.0 kJ/mol
    Flash Point: 92.8±20.3 °C
    Index of Refraction: 1.514
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.81
    ACD/KOC (pH 5.5): 756.50
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.81
    ACD/KOC (pH 7.4): 756.50
    Polar Surface Area: 26 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 171.5±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0119  (Modified Grain method)
    Subcooled liquid VP: 0.0193 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):  1766
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1190.1 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 :   3.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -2.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7290
   Biowin2 (Non-Linear Model)     :   0.9250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4259
   Biowin6 (MITI Non-Linear Model):   0.2999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2618
 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):  2.57 Pa (0.0193 mm Hg)
  Log Koa (Koawin est  ): 4.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  7.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-005 
       Mackay model           :  9.33E-005 
       Octanol/air (Koa) model:  5.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5648 E-12 cm3/molecule-sec
      Half-Life =     0.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.99
      Log Koc:  1.982 

 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 = 0.563 (BCF = 3.657)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.42  hours   (1.018 days)
    Half-Life from Model Lake :      384.6  hours   (16.03 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                1.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            11.4         1000       
   Water     38.6            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 559 hr

    Click to predict properties on the Chemicalize site


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