ChemSpider 2D Image | MFCD00190397 | C4D6O2

MFCD00190397

  • Molecular FormulaC4D6O2
  • Average mass92.126 Da
  • Monoisotopic mass92.074440 Da
  • ChemSpider ID17340992
  • Non-standard isotope - Non-standard isotope


More details:






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

(2H6)Dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(2H6)Dihydro-2(3H)-furanone [ACD/IUPAC Name]
(2H6)Dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(2H6)Dihydrofuran-2(3H)-one
2(3H)-Furanone-d4, dihydro-d2- [ACD/Index Name]
77568-65-1 [RN]
dihydro-d2-2(3H)-furanone-3,3,4,5-d4
γ-Butyrolactone-d6
MFCD00190397
γ-Butyrolactone-d6
More...

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

485225_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 204.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 98.3±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 20.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.54
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.54
Polar Surface Area: 26 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 76.3±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) =  -0.31
    Log Kow (Exper. database match) =  -0.64
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.295  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -43.3 deg C
    BP  (exp database):  204 deg C
    VP  (exp database):  4.50E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.475e+005
       log Kow used: -0.64 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  WEAST,RC (1972)  @2ND

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58536 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  WEAST,RC (1972)  @2ND

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-004  atm-m3/mole
   Group Method:   1.81E-005  atm-m3/mole
   Exper Database: 5.27E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.467E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (exp database)
  Log Kaw used:  -5.667  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8589
   Biowin6 (MITI Non-Linear Model):   0.9607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6479
 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):  60 Pa (0.45 mm Hg)
  Log Koa (Koawin est  ): 5.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-008 
       Octanol/air (Koa) model:  2.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4E-006 
       Octanol/air (Koa) model:  2.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3087 E-12 cm3/molecule-sec
      Half-Life =     4.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.134
      Log Koc:  0.853 

 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: -0.64 (expkow database)

 Volatilization from Water:
    Henry LC:  5.27E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.031E+004  hours   (429.5 days)
    Half-Life from Model Lake : 1.125E+005  hours   (4689 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.05            111          1000       
   Water     40.2            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 523 hr




                    

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