ChemSpider 2D Image | 2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 4-oxo-4-(2-thienyl)butanoate | C20H28O5S

2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 4-oxo-4-(2-thienyl)butanoate

  • Molecular FormulaC20H28O5S
  • Average mass380.498 Da
  • Monoisotopic mass380.165741 Da
  • ChemSpider ID3223274

More details:

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

2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 4-oxo-4-(2-thienyl)butanoate [ACD/IUPAC Name]
2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl-4-oxo-4-(2-thienyl)butanoat [German] [ACD/IUPAC Name]
2-Thiophenebutanoic acid, γ-oxo-, 2-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-2-oxoethyl ester [ACD/Index Name]
4-Oxo-4-(2-thiényl)butanoate de 2-[(2-isopropyl-5-méthylcyclohexyl)oxy]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 251.2±24.6 °C
Index of Refraction: 1.525
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6280.10
ACD/KOC (pH 5.5): 18204.39
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6280.10
ACD/KOC (pH 7.4): 18204.39
Polar Surface Area: 98 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 328.6±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.76E-006 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):  0.1855
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.590E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9216
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6053
   Biowin6 (MITI Non-Linear Model):   0.3090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0667
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5099 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2146
      Log Koc:  3.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.957E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.153  days   
  Kb Half-Life at pH 7:      11.531  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.371 (BCF = 235.1)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.138E+005  hours   (2.974E+004 days)
    Half-Life from Model Lake : 7.787E+006  hours   (3.245E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0135          8.7          1000       
   Water     7.91            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  21.5            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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