ChemSpider 2D Image | (2R,3S)-2,3-Dichlorooxirane | C2H2Cl2O

(2R,3S)-2,3-Dichlorooxirane

  • Molecular FormulaC2H2Cl2O
  • Average mass112.943 Da
  • Monoisotopic mass111.948273 Da
  • ChemSpider ID154754
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-2,3-Dichlorooxirane [ACD/IUPAC Name]
(2R,3S)-2,3-Dichlorooxirane [French] [ACD/IUPAC Name]
(2R,3S)-2,3-Dichloroxiran [German] [ACD/IUPAC Name]
Oxirane, 2,3-dichloro-, (2R,3S)- [ACD/Index Name]
16650-11-6 [RN]
OXIRANE, 2,3-DICHLORO-,(2R,3S)-REL-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 139.0±35.0 °C at 760 mmHg
Vapour Pressure: 8.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 153.2±25.3 °C
Index of Refraction: 1.477
Molar Refractivity: 20.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.74
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.74
Polar Surface Area: 13 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 32.8±5.0 dyne/cm
Molar Volume: 72.9±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.716e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.487E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -3.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1236
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4047
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6284
 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):  3.63E+003 Pa (27.2 mm Hg)
  Log Koa (Koawin est  ): 3.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-010 
       Octanol/air (Koa) model:  8.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.99E-008 
       Mackay model           :  6.62E-008 
       Octanol/air (Koa) model:  6.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0106 E-12 cm3/molecule-sec
      Half-Life =  1007.565 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.8E-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 :  6.244E-014  L/mol-sec
  Ka Half-Life at pH 7: 3.517E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.84  hours   (1.785 days)
    Half-Life from Model Lake :      556.5  hours   (23.19 days)

 Removal In Wastewater Treatment:
    Total removal:               2.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.72            2.42e+004    1000       
   Water     50.8            900          1000       
   Soil      41.4            1.8e+003     1000       
   Sediment  0.0994          8.1e+003     0          
     Persistence Time: 546 hr




                    

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