ChemSpider 2D Image | (2R,3R)-2-Chloro-3-methyloxirane | C3H5ClO

(2R,3R)-2-Chloro-3-methyloxirane

  • Molecular FormulaC3H5ClO
  • Average mass92.524 Da
  • Monoisotopic mass92.002892 Da
  • ChemSpider ID137090

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2-Chlor-3-methyloxiran [German] [ACD/IUPAC Name]
(2R,3R)-2-Chloro-3-methyloxirane [ACD/IUPAC Name]
(2R,3R)-2-Chloro-3-méthyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2-chloro-3-methyl-, (2R,3R)- [ACD/Index Name]
21947-76-2 [RN]
Oxirane, 2-chloro-3-methyl-, trans- (9CI)
OXIRANE,2-CHLORO-3-METHYL-, TRANS- (9CI)
Propane, 1-chloro-1,2-epoxy-, trans- (8CI)
trans-1-Chloro-1,2-epoxypropane
trans-1-Chloropropene oxide
More...

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

BRN 5376127 [DBID]
CCRIS 149 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 91.4±23.0 °C at 760 mmHg
Vapour Pressure: 61.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: 20.1±16.7 °C
Index of Refraction: 1.438
Molar Refractivity: 20.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.16
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.16
Polar Surface Area: 13 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 26.0±5.0 dyne/cm
Molar Volume: 77.8±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  78.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  92.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.137e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.719E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -2.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2447
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8129  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4647
   Biowin6 (MITI Non-Linear Model):   0.2439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5635
 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):  1.19E+004 Pa (89.6 mm Hg)
  Log Koa (Koawin est  ): 3.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-010 
       Octanol/air (Koa) model:  3.79E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.07E-009 
       Mackay model           :  2.01E-008 
       Octanol/air (Koa) model:  3.03E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1994 E-12 cm3/molecule-sec
      Half-Life =    53.645 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.843
      Log Koc:  0.585 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.468E-007  L/mol-sec
  Ka Half-Life at pH 7: 1.496E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         11  hours
    Half-Life from Model Lake :      200.7  hours   (8.362 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.7            1.29e+003    1000       
   Water     42.7            360          1000       
   Soil      42.5            720          1000       
   Sediment  0.0807          3.24e+003    0          
     Persistence Time: 311 hr

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