ChemSpider 2D Image | (2E)-3-(3-Ethyl-5,5-dimethyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)-2-propen-1-one | C23H28O2S

(2E)-3-(3-Ethyl-5,5-dimethyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)-2-propen-1-one

  • Molecular FormulaC23H28O2S
  • Average mass368.532 Da
  • Monoisotopic mass368.181000 Da
  • ChemSpider ID10027002

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3-Ethyl-5,5-dimethyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(3-Ethyl-5,5-dimethyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3-Éthyl-5,5-diméthyl-4,5,6,7-tétrahydro-2-benzothiophén-1-yl)-1-(4-hydroxy-3,5-diméthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(3-ethyl-4,5,6,7-tetrahydro-5,5-dimethylbenzo[c]thien-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)-, (2E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 93565.26
ACD/KOC (pH 5.5): 125830.47
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 87060.52
ACD/KOC (pH 7.4): 117082.62
Polar Surface Area: 66 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 328.3±3.0 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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  0.002861
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -8.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7842
   Biowin2 (Non-Linear Model)     :   0.3528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8323  (months      )
   Biowin4 (Primary Survey Model) :   2.8374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1691
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6149
 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):  1.21E-006 Pa (9.06E-009 mm Hg)
  Log Koa (Koawin est  ): 16.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  1.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2001 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.8601 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.064 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.979 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.418E+005
      Log Koc:  5.870 

 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 = 2.647 (BCF = 443.2)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.882E+007  hours   (1.201E+006 days)
    Half-Life from Model Lake : 3.144E+008  hours   (1.31E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0082          3.57         1000       
   Water     1.22            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  59.5            1.3e+004     0          
     Persistence Time: 5.78e+003 hr

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