ChemSpider 2D Image | 2-Oxiranol | C2H4O2

2-Oxiranol

  • Molecular FormulaC2H4O2
  • Average mass60.052 Da
  • Monoisotopic mass60.021130 Da
  • ChemSpider ID11226930

More details:






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

2-Oxiranol [ACD/Index Name] [ACD/IUPAC Name]
2-Oxiranol [German] [ACD/IUPAC Name]
2-Oxiranol [French] [ACD/IUPAC Name]
oxiran-2-ol
C1OC1O

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

Density: 1.5±0.1 g/cm3
Boiling Point: 134.3±8.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.3±6.0 kJ/mol
Flash Point: 74.8±12.7 °C
Index of Refraction: 1.514
Molar Refractivity: 12.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.93
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.93
Polar Surface Area: 33 Å2
Polarizability: 4.9±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 41.3±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) =  -1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-009  atm-m3/mole
   Group Method:   3.08E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.58  (KowWin est)
  Log Kaw used:  -6.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5303
   Biowin2 (Non-Linear Model)     :   0.4612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8808  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7283
   Biowin6 (MITI Non-Linear Model):   0.8577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6310
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.67E+003 Pa (27.5 mm Hg)
  Log Koa (Koawin est  ): 5.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-010 
       Octanol/air (Koa) model:  3.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.96E-008 
       Mackay model           :  6.55E-008 
       Octanol/air (Koa) model:  2.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2991 E-12 cm3/molecule-sec
      Half-Life =     8.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.75E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.622E-004  L/mol-sec
  Ka Half-Life at pH 7:    1354.073  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+005  hours   (4296 days)
    Half-Life from Model Lake : 1.125E+006  hours   (4.687E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           198          1000       
   Water     39.1            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr




                    

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