ChemSpider 2D Image | 3,3-Bis(chloromethyl)oxetane | C5H8Cl2O

3,3-Bis(chloromethyl)oxetane

  • Molecular FormulaC5H8Cl2O
  • Average mass155.022 Da
  • Monoisotopic mass153.995224 Da
  • ChemSpider ID6302

More details:






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

201-136-5 [EINECS]
3,3-Bis(chlormethyl)oxetan [German] [ACD/IUPAC Name]
3,3-Bis(chloromethyl)oxetane [ACD/IUPAC Name]
3,3-Bis(chloromethyl)-oxetane
3,3-Bis(chlorométhyl)oxétane [French] [ACD/IUPAC Name]
78-71-7 [RN]
Oxetane, 3,3-bis(chloromethyl)- [ACD/Index Name]
Oxetane, 3,3-bis-(chloromethyl)
25323-58-4 [RN]
3,3-Bis-(chloromethyl)oxetane
More...

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

AIDS139938 [DBID]
AIDS-139938 [DBID]
BRN 0103354 [DBID]
HSDB 6322 [DBID]
NCI60_017598 [DBID]
NSC650608 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1077 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 78717; Active phase: SE-30; Substrate: Chromosorb P (60-80 mesh); Data type: Kovats RI; Authors: Casteignau, G.; Halary, J.-L., No. 72 - Identification et dosage par chromatographie en phase gazeuse d'oxetannes disubstitues en 3 et de quelques autres ethers-oxydes, Bull. Soc. Chim. Fr., , 1972, 420-428.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 208.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 115.8±22.5 °C
Index of Refraction: 1.462
Molar Refractivity: 34.4±0.3 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): 1.60
ACD/BCF (pH 5.5): 9.66
ACD/KOC (pH 5.5): 176.44
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.66
ACD/KOC (pH 7.4): 176.44
Polar Surface Area: 9 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 125.4±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.512  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18.7 deg C
    BP  (exp database):  101 @ 27 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1993
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6710.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-005  atm-m3/mole
   Group Method:   8.10E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.240E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0803
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4605
   Biowin6 (MITI Non-Linear Model):   0.1674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0272
 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):  62.3 Pa (0.467 mm Hg)
  Log Koa (Koawin est  ): 5.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-008 
       Octanol/air (Koa) model:  2.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  2.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7975 E-12 cm3/molecule-sec
      Half-Life =     2.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.82
      Log Koc:  1.395 

 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 = 0.705 (BCF = 5.071)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.71  hours   (2.238 days)
    Half-Life from Model Lake :      690.4  hours   (28.77 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.5             53.5         1000       
   Water     34.3            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 702 hr




                    

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