ChemSpider 2D Image | 3-((2-Methyl-3-furyl)thio)-2,6-dimethyl-4-heptanone | C14H22O2S

3-((2-Methyl-3-furyl)thio)-2,6-dimethyl-4-heptanone

  • Molecular FormulaC14H22O2S
  • Average mass254.388 Da
  • Monoisotopic mass254.134048 Da
  • ChemSpider ID56003

More details:

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

2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone
2,6-Dimethyl-3-[(2-methyl-3-furyl)sulfanyl]-4-heptanon [German] [ACD/IUPAC Name]
2,6-Dimethyl-3-[(2-methyl-3-furyl)sulfanyl]-4-heptanone [ACD/IUPAC Name]
2,6-Diméthyl-3-[(2-méthyl-3-furyl)sulfanyl]-4-heptanone [French] [ACD/IUPAC Name]
2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]-4-heptanone
2,6-Dimethyl-3-[(2-methyl-3-furyl)thio]heptan-4-one
262-692-2 [EINECS]
3-((2-Methyl-3-furyl)thio)-2,6-dimethyl-4-heptanone
3-[(2-Methyl-3-furyl)thiol]-2,6-dimethyl-4-heptanone
4-Heptanone, 2,6-dimethyl-3-[(2-methyl-3-furanyl)thio]- [ACD/Index Name]
More...

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

72879F3Z2G [DBID]
UNII:72879F3Z2G [DBID]
FEMA No. 3538 [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: 316.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.3±26.5 °C
Index of Refraction: 1.503
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 664.29
ACD/KOC (pH 5.5): 3646.25
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 664.29
ACD/KOC (pH 7.4): 3646.25
Polar Surface Area: 56 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 35.9±5.0 dyne/cm
Molar Volume: 248.9±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000292  (Modified Grain method)
    Subcooled liquid VP: 0.000891 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):  6.15
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -4.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.3824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9083
 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):  0.119 Pa (0.000891 mm Hg)
  Log Koa (Koawin est  ): 8.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-005 
       Octanol/air (Koa) model:  0.000139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000911 
       Mackay model           :  0.00202 
       Octanol/air (Koa) model:  0.011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7580 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3833
      Log Koc:  3.584 

 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 = 2.510 (BCF = 323.9)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1468  hours   (61.15 days)
    Half-Life from Model Lake : 1.614E+004  hours   (672.7 days)

 Removal In Wastewater Treatment:
    Total removal:              38.39  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.047           1.11         1000       
   Water     16.6            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  5.81            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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