ChemSpider 2D Image | 3-[(Butylsulfanyl)methyl]-5-propyl-2(3H)-furanone | C12H20O2S

3-[(Butylsulfanyl)methyl]-5-propyl-2(3H)-furanone

  • Molecular FormulaC12H20O2S
  • Average mass228.351 Da
  • Monoisotopic mass228.118393 Da
  • ChemSpider ID2336494

More details:

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

2(3H)-Furanone, 3-[(butylthio)methyl]-5-propyl- [ACD/Index Name]
3-[(Butylsulfanyl)methyl]-5-propyl-2(3H)-furanon [German] [ACD/IUPAC Name]
3-[(Butylsulfanyl)methyl]-5-propyl-2(3H)-furanone [ACD/IUPAC Name]
3-[(Butylsulfanyl)méthyl]-5-propyl-2(3H)-furanone [French] [ACD/IUPAC Name]
120388-34-3 [RN]
2(3H)-Furanone, 3-((butylthio)methyl)-5-propyl-
3-((Butylthio)methyl)-5-propyl-2(3H)-furanone
3-[(BUTYLSULFANYL)METHYL]-5-PROPYL-3H-FURAN-2-ONE

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

BRN 3542536 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 381.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±8.4 °C
Index of Refraction: 1.495
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 293.29
ACD/KOC (pH 5.5): 2030.92
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 293.29
ACD/KOC (pH 7.4): 2030.92
Polar Surface Area: 52 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 222.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000144 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):  87.51
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.672E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -2.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1331  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6925
   Biowin6 (MITI Non-Linear Model):   0.7098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6529
 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):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 5.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  8.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1891 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1522
      Log Koc:  3.182 

 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 = 1.599 (BCF = 39.75)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.48  hours
    Half-Life from Model Lake :      317.4  hours   (13.23 days)

 Removal In Wastewater Treatment:
    Total removal:               8.27  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.39  percent
    Total to Air:                2.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            1.42         1000       
   Water     23.4            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.383           3.24e+003    0          
     Persistence Time: 432 hr

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