ChemSpider 2D Image | 2-(2-chloroethyl)-1,3-dioxolane | C5H9ClO2

2-(2-chloroethyl)-1,3-dioxolane

  • Molecular FormulaC5H9ClO2
  • Average mass136.577 Da
  • Monoisotopic mass136.029114 Da
  • ChemSpider ID70449

More details:

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

1,3-Dioxolane, 2-(2-chloroethyl)- [ACD/Index Name]
2-(2-Chlorethyl)-1,3-dioxolan [German] [ACD/IUPAC Name]
2-(2-chloroethyl)-1,3-dioxolane [ACD/IUPAC Name]
2-(2-Chloroéthyl)-1,3-dioxolane [French] [ACD/IUPAC Name]
224-450-4 [EINECS]
4362-36-1 [RN]
[4362-36-1] [RN]
3-methylcyclopentane-1,2,4-trione
MFCD12025424 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 179.6±15.0 °C at 760 mmHg
    Vapour Pressure: 1.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.9±3.0 kJ/mol
    Flash Point: 71.5±15.6 °C
    Index of Refraction: 1.435
    Molar Refractivity: 31.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 2.17
    ACD/KOC (pH 5.5): 60.61
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 2.17
    ACD/KOC (pH 7.4): 60.61
    Polar Surface Area: 18 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 119.8±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.609e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43330 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-005  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -3.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1236
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4606
   Biowin6 (MITI Non-Linear Model):   0.2558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1583
 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  ): 4.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-008 
       Octanol/air (Koa) model:  3.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-007 
       Mackay model           :  1.75E-006 
       Octanol/air (Koa) model:  2.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4095 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.329 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    :  1.533
      Log Koc:  0.186 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.78  hours   (2.116 days)
    Half-Life from Model Lake :      651.9  hours   (27.16 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            16.7         1000       
   Water     50.7            900          1000       
   Soil      47.6            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 524 hr

    Click to predict properties on the Chemicalize site


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