ChemSpider 2D Image | .beta.-Propiolactone | C3H4O2

β-Propiolactone

  • Molecular FormulaC3H4O2
  • Average mass72.063 Da
  • Monoisotopic mass72.021126 Da
  • ChemSpider ID2275

More details:



Featured data source



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

3-Propiolactone
1749
200-340-1 [EINECS]
2-Oxetanon [German] [ACD/IUPAC Name]
2-Oxetanone [ACD/Index Name] [ACD/IUPAC Name]
2-Oxêtanone [French] [ACD/IUPAC Name]
3-Hydroxypropanoic Acid b-Lactone
57-57-8 [RN]
6RC3ZT4HB0
b-Propionolactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-24257 [DBID]
AIDS006024 [DBID]
AIDS-006024 [DBID]
BRN 0001360 [DBID]
Caswell No. 709 [DBID]
CCRIS 536 [DBID]
DivK1c_001003 [DBID]
EPA Pesticide Chemical Code 010901 [DBID]
HSDB 811 [DBID]
KBio1_001003 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 162.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 35.0±16.1 °C
Index of Refraction: 1.445
Molar Refractivity: 15.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.56
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.56
Polar Surface Area: 26 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 58.5±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -33.4 deg C
    BP  (exp database):  162 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.453e+005
       log Kow used: -0.80 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.7e+005 mg/L (25 deg C)
        Exper. Ref:  DEAN,JA (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0496e+005 mg/L
    Wat Sol (Exper. database match) =  370000.00
       Exper. Ref:  DEAN,JA (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-005  atm-m3/mole
   Group Method:   1.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.365E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -2.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8874
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8809
   Biowin6 (MITI Non-Linear Model):   0.9666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7679
 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):  277 Pa (2.08 mm Hg)
  Log Koa (Koawin est  ): 1.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-008 
       Octanol/air (Koa) model:  1.23E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-007 
       Mackay model           :  8.65E-007 
       Octanol/air (Koa) model:  9.84E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6144 E-12 cm3/molecule-sec
      Half-Life =    17.409 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.868
      Log Koc:  0.588 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      39.69  hours   (1.654 days)
    Half-Life from Model Lake :      504.2  hours   (21.01 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.38            418          1000       
   Water     45              360          1000       
   Soil      45.5            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 351 hr




                    

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