ChemSpider 2D Image | (R)-(+)-Propylene oxide | C3H6O

(R)-(+)-Propylene oxide

  • Molecular FormulaC3H6O
  • Average mass58.079 Da
  • Monoisotopic mass58.041866 Da
  • ChemSpider ID129014
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-(+)-Propylene oxide
(+)-methyloxirane
(+)-propylene oxide
(2R)-2-Methyloxiran [German] [ACD/IUPAC Name]
(2R)-2-Methyloxirane [ACD/IUPAC Name]
(2R)-2-Méthyloxirane [French] [ACD/IUPAC Name]
(R)-(+)-1,2-Epoxypropane
(R)-2-methyloxirane
(R)-epoxypropane
(R)-methyloxirane
More...

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

540048_ALDRICH [DBID]
c0782 [DBID]
C11506 [DBID]
CHEBI:28985 [DBID]
ZINC04658608 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 32.9±8.0 °C at 760 mmHg
Vapour Pressure: 572.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.4±0.0 kJ/mol
Flash Point: -37.2±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 15.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.59
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.59
Polar Surface Area: 13 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 64.3±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) =  0.37
    Log Kow (Exper. database match) =  0.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  31.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -100.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  532  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -111.9 deg C
    BP  (exp database):  35 deg C
    VP  (exp database):  5.38E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.293e+005
       log Kow used: 0.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.9e+005 mg/L (25 deg C)
        Exper. Ref:  BOGYO,DA ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.28e+005 mg/L
    Wat Sol (Exper. database match) =  590000.00
       Exper. Ref:  BOGYO,DA ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
   Exper Database: 6.96E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (exp database)
  Log Kaw used:  -2.546  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3725
   Biowin2 (Non-Linear Model)     :   0.2235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5734
   Biowin6 (MITI Non-Linear Model):   0.7044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4187
 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):  7.17E+004 Pa (538 mm Hg)
  Log Koa (Koawin est  ): 2.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-011 
       Octanol/air (Koa) model:  9.25E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-009 
       Mackay model           :  3.35E-009 
       Octanol/air (Koa) model:  7.4E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5986 E-12 cm3/molecule-sec
      Half-Life =    17.870 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.43E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.324
      Log Koc:  0.366 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.699E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.853  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  6.96E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.189  hours
    Half-Life from Model Lake :      142.3  hours   (5.93 days)

 Removal In Wastewater Treatment:
    Total removal:               5.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                3.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.4            494          1000       
   Water     44              360          1000       
   Soil      40.6            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 292 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form