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Search term: MF = 'C_{5}H_{8}Cl_{2}O_{2}'
ChemSpider 2D Image | 2,2-Bis(chloromethyl)-1,3-dioxolane | C5H8Cl2O2

2,2-Bis(chloromethyl)-1,3-dioxolane

  • Molecular FormulaC5H8Cl2O2
  • Average mass171.022 Da
  • Monoisotopic mass169.990128 Da
  • ChemSpider ID246624

More details:

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

1,3-Dioxolane, 2,2-bis(chloromethyl)- [ACD/Index Name]
2,2-Bis(chlormethyl)-1,3-dioxolan [German] [ACD/IUPAC Name]
2,2-Bis(chloromethyl)-1,3-dioxolane [ACD/IUPAC Name]
2,2-Bis(chlorométhyl)-1,3-dioxolane [French] [ACD/IUPAC Name]
1,3-dichloroacetone ethylene ketal
1,3-Dioxolane,2,2-bis(chloromethyl)-
26271-50-1 [RN]
2639-53-4 [RN]
MFCD00963136

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

NSC131448 [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: 220.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.9±3.0 kJ/mol
    Flash Point: 90.5±26.0 °C
    Index of Refraction: 1.450
    Molar Refractivity: 36.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.43
    ACD/KOC (pH 5.5): 100.93
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.43
    ACD/KOC (pH 7.4): 100.93
    Polar Surface Area: 18 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 134.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1849
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8397.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.619E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -3.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4353
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2454  (months      )
   Biowin4 (Primary Survey Model) :   3.2269  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.1022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2300
 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):  16.5 Pa (0.124 mm Hg)
  Log Koa (Koawin est  ): 5.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  7.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-006 
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  5.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9549 E-12 cm3/molecule-sec
      Half-Life =     2.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.491
      Log Koc:  0.396 

 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 = 0.668 (BCF = 4.655)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      158.2  hours   (6.593 days)
    Half-Life from Model Lake :       1836  hours   (76.49 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.97            64.9         1000       
   Water     35.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 921 hr

    Click to predict properties on the Chemicalize site


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