ChemSpider 2D Image | 3-((2-Methyl-3-furyl)thio)-2-butanone | C9H12O2S

3-((2-Methyl-3-furyl)thio)-2-butanone

  • Molecular FormulaC9H12O2S
  • Average mass184.255 Da
  • Monoisotopic mass184.055801 Da
  • ChemSpider ID15528527

More details:






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

2-Butanone, 3-[(2-methyl-3-furanyl)thio]- [ACD/Index Name]
3-((2-Methyl-3-furyl)thio)-2-butanone
3-[(2-Methyl-3-furyl)sulfanyl]-2-butanon [German] [ACD/IUPAC Name]
3-[(2-Methyl-3-furyl)sulfanyl]-2-butanone [ACD/IUPAC Name]
3-[(2-Méthyl-3-furyl)sulfanyl]-2-butanone [French] [ACD/IUPAC Name]
3-[(2-Methyl-3-furyl)sulfanyl]butan-2-one
61295-44-1 [RN]
(?)-3-((2-methyl-3-furyl)thio)-2-butanone
(±)-3-[(2-METHYL-3-FURYL)THIO]-2-BUTANONE
3-(2-Methyl-3-furylthio)-2-butanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9R89X7164W [DBID]
UNII:9R89X7164W [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 239.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 98.6±25.9 °C
Index of Refraction: 1.521
Molar Refractivity: 50.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.41
ACD/KOC (pH 5.5): 322.29
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.41
ACD/KOC (pH 7.4): 322.29
Polar Surface Area: 56 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 38.4±5.0 dyne/cm
Molar Volume: 165.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Modified Grain method)
    Subcooled liquid VP: 0.0195 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):  1352
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1862.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -5.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7213
   Biowin2 (Non-Linear Model)     :   0.6263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2898
   Biowin6 (MITI Non-Linear Model):   0.1864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4434
 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):  2.6 Pa (0.0195 mm Hg)
  Log Koa (Koawin est  ): 7.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  2.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-005 
       Mackay model           :  9.23E-005 
       Octanol/air (Koa) model:  0.000226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.1174 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.2
      Log Koc:  2.358 

 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 = 0.733 (BCF = 5.406)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5162  hours   (215.1 days)
    Half-Life from Model Lake : 5.643E+004  hours   (2351 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0761          1.21         1000       
   Water     33.7            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 773 hr




                    

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