ChemSpider 2D Image | 4-[(Cyclohexylmethoxy)methyl]-2-ethyl-3-(phenylsulfanyl)-5-thioxo-2-cyclohexen-1-one | C22H28O2S2

4-[(Cyclohexylmethoxy)methyl]-2-ethyl-3-(phenylsulfanyl)-5-thioxo-2-cyclohexen-1-one

  • Molecular FormulaC22H28O2S2
  • Average mass388.586 Da
  • Monoisotopic mass388.153076 Da
  • ChemSpider ID2277754

More details:

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

2-Cyclohexen-1-one, 4-[(cyclohexylmethoxy)methyl]-2-ethyl-3-(phenylthio)-5-thioxo- [ACD/Index Name]
4-[(Cyclohexylmethoxy)methyl]-2-ethyl-3-(phenylsulfanyl)-5-thioxo-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
4-[(Cyclohexylmethoxy)methyl]-2-ethyl-3-(phenylsulfanyl)-5-thioxo-2-cyclohexen-1-one [ACD/IUPAC Name]
4-[(Cyclohexylméthoxy)méthyl]-2-éthyl-3-(phénylsulfanyl)-5-thioxo-2-cyclohexén-1-one [French] [ACD/IUPAC Name]

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

AIDS208966 [DBID]
AIDS-208966 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.6±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 113.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9441.49
ACD/KOC (pH 5.5): 24373.83
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9441.49
ACD/KOC (pH 7.4): 24373.83
Polar Surface Area: 84 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 330.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-011  (Modified Grain method)
    Subcooled liquid VP: 3.91E-009 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):  0.2024
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.922E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -6.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3501
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0083
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7148
 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):  5.21E-007 Pa (3.91E-009 mm Hg)
  Log Koa (Koawin est  ): 11.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75 
       Octanol/air (Koa) model:  0.067 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.2387 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3463
      Log Koc:  3.539 

 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 = 3.132 (BCF = 1356)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+005  hours   (5625 days)
    Half-Life from Model Lake : 1.473E+006  hours   (6.137E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0292          0.915        1000       
   Water     11.7            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  25.7            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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