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ChemSpider 2D Image | 2-[(4-Isopropylphenyl)amino]-2-oxoethyl 4-(2-methyl-2-propanyl)cyclohexanecarboxylate | C22H33NO3

2-[(4-Isopropylphenyl)amino]-2-oxoethyl 4-(2-methyl-2-propanyl)cyclohexanecarboxylate

  • Molecular FormulaC22H33NO3
  • Average mass359.502 Da
  • Monoisotopic mass359.246033 Da
  • ChemSpider ID1760162

More details:

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

2-[(4-Isopropylphenyl)amino]-2-oxoethyl 4-(2-methyl-2-propanyl)cyclohexanecarboxylate [ACD/IUPAC Name]
2-[(4-Isopropylphenyl)amino]-2-oxoethyl-4-(2-methyl-2-propanyl)cyclohexancarboxylat [German] [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)cyclohexanecarboxylate de 2-[(4-isopropylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-, 2-[[4-(1-methylethyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03238805 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 500.2±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.3±28.2 °C
Index of Refraction: 1.533
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24074.56
ACD/KOC (pH 5.5): 47632.38
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24074.93
ACD/KOC (pH 7.4): 47633.11
Polar Surface Area: 55 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 337.9±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.96E-008 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):  0.01146
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.531E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2037  (months      )
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3590
   Biowin6 (MITI Non-Linear Model):   0.1029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1303
 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):  1.33E-005 Pa (9.96E-008 mm Hg)
  Log Koa (Koawin est  ): 13.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0110 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.563E+004
      Log Koc:  4.194 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.813E-002  L/mol-sec
  Kb Half-Life at pH 8:     285.156  days   
  Kb Half-Life at pH 7:       7.807  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.417 (BCF = 2.613e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.738E+005  hours   (4.057E+004 days)
    Half-Life from Model Lake : 1.062E+007  hours   (4.426E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.0215          8.85         1000       
   Water     1.55            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

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