ChemSpider 2D Image | 2-Methylenebutyrolactone | C5H6O2

2-Methylenebutyrolactone

  • Molecular FormulaC5H6O2
  • Average mass98.100 Da
  • Monoisotopic mass98.036781 Da
  • ChemSpider ID61647

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

Tulipalin A
?-Methylene Butyrolactone
2(3H)-Furanone, dihydro-3-methylene- [ACD/Index Name]
208-931-6 [EINECS]
2-Methylenebutyrolactone
3-Methylendihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-Methylenedihydro-2(3H)-furanone [ACD/IUPAC Name]
3-Méthylènedihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
3-Methylenedihydrofuran-2(3H)-one
547-65-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

362Y256BOL [DBID]
226416_ALDRICH [DBID]
66735_FLUKA [DBID]
AI3-63021 [DBID]
AIDS340092 [DBID]
AIDS-340092 [DBID]
CCRIS 4693 [DBID]
MFCD00005407 [DBID]
NSC 205367 [DBID]
NSC205367 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 204.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 37.2±0.0 °C
Index of Refraction: 1.452
Molar Refractivity: 24.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 59.65
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 59.65
Polar Surface Area: 26 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 29.3±5.0 dyne/cm
Molar Volume: 90.9±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.526  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  58.5 @ 2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.634e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20488 mg/L
    Wat Sol (Exper. database match) =  150000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-005  atm-m3/mole
   Group Method:   3.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.047E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -2.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8750
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9352  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8159
   Biowin6 (MITI Non-Linear Model):   0.9352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6209
 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):  64 Pa (0.48 mm Hg)
  Log Koa (Koawin est  ): 2.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-008 
       Octanol/air (Koa) model:  1.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-006 
       Mackay model           :  3.75E-006 
       Octanol/air (Koa) model:  9.46E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9016 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.449 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.8
      Log Koc:  1.072 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.96  hours
    Half-Life from Model Lake :      257.1  hours   (10.71 days)

 Removal In Wastewater Treatment:
    Total removal:               3.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                2.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            8.41         1000       
   Water     48.8            360          1000       
   Soil      49.3            720          1000       
   Sediment  0.0904          3.24e+003    0          
     Persistence Time: 279 hr




                    

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