ChemSpider 2D Image | 4-Methoxy-3,5-dimethyl-5-octyl-2(5H)-thiophenone | C15H26O2S

4-Methoxy-3,5-dimethyl-5-octyl-2(5H)-thiophenone

  • Molecular FormulaC15H26O2S
  • Average mass270.431 Da
  • Monoisotopic mass270.165344 Da
  • ChemSpider ID9657439

More details:

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

2(5H)-Thiophenone, 4-methoxy-3,5-dimethyl-5-octyl- [ACD/Index Name]
4-Methoxy-3,5-dimethyl-5-octyl-2(5H)-thiophenon [German] [ACD/IUPAC Name]
4-Methoxy-3,5-dimethyl-5-octyl-2(5H)-thiophenone [ACD/IUPAC Name]
4-Méthoxy-3,5-diméthyl-5-octyl-2(5H)-thiophénone [French] [ACD/IUPAC Name]
4-METHOXY-3,5-DIMETHYL-5-OCTYLTHIOPHEN-2-ONE
646517-95-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 379.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 172.7±15.9 °C
Index of Refraction: 1.500
Molar Refractivity: 78.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7272.27
ACD/KOC (pH 5.5): 20219.70
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7272.27
ACD/KOC (pH 7.4): 20219.70
Polar Surface Area: 52 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 35.9±5.0 dyne/cm
Molar Volume: 267.9±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  1.111
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.635 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.452E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -2.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1959
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3242
   Biowin6 (MITI Non-Linear Model):   0.1295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2095
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 7.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  1.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.00128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9773 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.1
      Log Koc:  2.704 

 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 = 2.099 (BCF = 125.7)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.86  hours   (1.328 days)
    Half-Life from Model Lake :      485.5  hours   (20.23 days)

 Removal In Wastewater Treatment:
    Total removal:              75.52  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.51  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0891          2.23         1000       
   Water     11.4            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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