ChemSpider 2D Image | 2,2'-[(5-Ethyl-2-thienyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione) | C23H30O4S

2,2'-[(5-Ethyl-2-thienyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione)

  • Molecular FormulaC23H30O4S
  • Average mass402.547 Da
  • Monoisotopic mass402.186493 Da
  • ChemSpider ID919966

More details:

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

1,3-Cyclohexanedione, 2,2'-[(5-ethyl-2-thienyl)methylene]bis[5,5-dimethyl- [ACD/Index Name]
2,2'-[(5-Ethyl-2-thienyl)methylen]bis(5,5-dimethyl-1,3-cyclohexandion) [German] [ACD/IUPAC Name]
2,2'-[(5-Ethyl-2-thienyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione) [ACD/IUPAC Name]
2,2'-[(5-Éthyl-2-thiényl)méthylène]bis(5,5-diméthyl-1,3-cyclohexanedione) [French] [ACD/IUPAC Name]
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)(5-ethyl(2-thienyl))methyl]-5,5-dimethylc yclohexane-1,3-dione
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)(5-ethyl(2-thienyl))methyl]-5,5-dimethylcyclohexane-1,3-dione

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

BAS 00673032 [DBID]
TimTec1_001554 [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: 560.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 34.82
ACD/KOC (pH 5.5): 211.05
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.35
Polar Surface Area: 97 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 349.6±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-011  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  0.1303
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3247
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7341  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1776
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5930
 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):  7.12E-007 Pa (5.34E-009 mm Hg)
  Log Koa (Koawin est  ): 18.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21 
       Octanol/air (Koa) model:  4.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9053 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+005
      Log Koc:  5.007 

 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 = 3.227 (BCF = 1686)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.454E+011  hours   (2.689E+010 days)
    Half-Life from Model Lake : 7.041E+012  hours   (2.934E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       6.33e-007       3.9          1000       
   Water     2.73            4.32e+003    1000       
   Soil      80.8            8.64e+003    1000       
   Sediment  16.5            3.89e+004    0          
     Persistence Time: 9.74e+003 hr

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