ChemSpider 2D Image | 3-(4-Methyl-3-penten-1-yl)-4-(2-methyl-1-propen-1-yl)-3-(phenylsulfanyl)dihydro-2(3H)-furanone | C20H26O2S

3-(4-Methyl-3-penten-1-yl)-4-(2-methyl-1-propen-1-yl)-3-(phenylsulfanyl)dihydro-2(3H)-furanone

  • Molecular FormulaC20H26O2S
  • Average mass330.484 Da
  • Monoisotopic mass330.165344 Da
  • ChemSpider ID350783

More details:

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

2(3H)-Furanone, dihydro-3-(4-methyl-3-penten-1-yl)-4-(2-methyl-1-propen-1-yl)-3-(phenylthio)- [ACD/Index Name]
3-(4-Methyl-3-penten-1-yl)-4-(2-methyl-1-propen-1-yl)-3-(phenylsulfanyl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-(4-Methyl-3-penten-1-yl)-4-(2-methyl-1-propen-1-yl)-3-(phenylsulfanyl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
3-(4-Méthyl-3-pentén-1-yl)-4-(2-méthyl-1-propén-1-yl)-3-(phénylsulfanyl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]

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

NCI60_036120 [DBID]
NSC700509 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 224.8±16.7 °C
Index of Refraction: 1.561
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8937.69
ACD/KOC (pH 5.5): 23435.64
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8937.69
ACD/KOC (pH 7.4): 23435.64
Polar Surface Area: 52 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 304.9±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-008  (Modified Grain method)
    Subcooled liquid VP: 5.99E-007 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):  0.07965
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -3.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7085
   Biowin2 (Non-Linear Model)     :   0.9221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3264
   Biowin6 (MITI Non-Linear Model):   0.0781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0792
 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):  7.99E-005 Pa (5.99E-007 mm Hg)
  Log Koa (Koawin est  ): 9.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.0798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.5314 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.349E+005
      Log Koc:  5.130 

 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 = 3.815 (BCF = 6538)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      267.3  hours   (11.14 days)
    Half-Life from Model Lake :       3068  hours   (127.8 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.68  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00542         0.258        1000       
   Water     4.77            900          1000       
   Soil      38.1            1.8e+003     1000       
   Sediment  57.1            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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