ChemSpider 2D Image | 2-Chloro-1-(1-chlorocyclopropyl)ethanone | C5H6Cl2O

2-Chloro-1-(1-chlorocyclopropyl)ethanone

  • Molecular FormulaC5H6Cl2O
  • Average mass153.007 Da
  • Monoisotopic mass151.979568 Da
  • ChemSpider ID9237733

More details:

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

120983-72-4 [RN]
13463817 [Beilstein]
1-Chlorocyclopropyl chloromethyl ketone
2-Chlor-1-(1-chlorcyclopropyl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(1-chlorocyclopropyl)ethan-1-one
2-Chloro-1-(1-chlorocyclopropyl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(1-chlorocyclopropyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-(1-chlorocyclopropyl)- [ACD/Index Name]
L3TJ AV1G AG [WLN]
MFCD07779448 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 202.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 79.2±22.3 °C
    Index of Refraction: 1.493
    Molar Refractivity: 32.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.34
    ACD/KOC (pH 5.5): 99.51
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.34
    ACD/KOC (pH 7.4): 99.51
    Polar Surface Area: 17 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 37.3±5.0 dyne/cm
    Molar Volume: 113.3±5.0 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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.844  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9677
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -3.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2748
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5333
   Biowin6 (MITI Non-Linear Model):   0.2621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1334
 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):  102 Pa (0.767 mm Hg)
  Log Koa (Koawin est  ): 4.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-008 
       Octanol/air (Koa) model:  1.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-006 
       Mackay model           :  2.35E-006 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3227 E-12 cm3/molecule-sec
      Half-Life =    33.144 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.73
      Log Koc:  1.337 

 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 = 0.094 (BCF = 1.243)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      152.8  hours   (6.366 days)
    Half-Life from Model Lake :       1770  hours   (73.76 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.31            795          1000       
   Water     46.9            900          1000       
   Soil      47.7            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 628 hr

    Click to predict properties on the Chemicalize site


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