ChemSpider 2D Image | γ-(4-Fluorophenyl)-γ-butyrolactone | C10H9FO2

γ-(4-Fluorophenyl)-γ-butyrolactone

  • Molecular FormulaC10H9FO2
  • Average mass180.176 Da
  • Monoisotopic mass180.058655 Da
  • ChemSpider ID93482

More details:

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

2(3H)-Furanone, 5-(4-fluorophenyl)dihydro- [ACD/Index Name]
257-422-5 [EINECS]
4,5-Dihydro-5-(4-fluorophenyl)-2(3H)-furanone
5-(4-Fluorophenyl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
5-(4-Fluorophényl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
5-(4-fluorophenyl)dihydrofuran-2(3h)-one
5-(4-Fluorphenyl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
51787-96-3 [RN]
γ-(4-Fluorophenyl)-γ-butyrolactone
(5S)-5-(4-fluorophenyl)-2-oxolanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 324.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 145.1±22.8 °C
Index of Refraction: 1.529
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.46
ACD/KOC (pH 5.5): 101.42
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.46
ACD/KOC (pH 7.4): 101.42
Polar Surface Area: 26 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 144.7±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    Subcooled liquid VP: 0.00224 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4445
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.387E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -3.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0260
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8302  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5998
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4193
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.299 Pa (0.00224 mm Hg)
  Log Koa (Koawin est  ): 4.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  1.18E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000363 
       Mackay model           :  0.000803 
       Octanol/air (Koa) model:  9.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5149 E-12 cm3/molecule-sec
      Half-Life =     1.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  436.5
      Log Koc:  2.640 

 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 = 0.285 (BCF = 1.926)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      82.64  hours   (3.443 days)
    Half-Life from Model Lake :       1014  hours   (42.25 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            39.4         1000       
   Water     45              900          1000       
   Soil      52.4            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 596 hr

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