ChemSpider 2D Image | ethyl 2-(4-tert-butylphenyl)cyclopropanecarboxylate | C16H22O2

ethyl 2-(4-tert-butylphenyl)cyclopropanecarboxylate

  • Molecular FormulaC16H22O2
  • Average mass246.345 Da
  • Monoisotopic mass246.161987 Da
  • ChemSpider ID535132

More details:

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

105393-23-5 [RN]
2-[4-(2-Méthyl-2-propanyl)phényl]cyclopropanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-[4-(1,1-dimethylethyl)phenyl]-, ethyl ester [ACD/Index Name]
ethyl 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate
ethyl 2-(4-tert-butylphenyl)cyclopropanecarboxylate
Ethyl 2-[4-(2-methyl-2-propanyl)phenyl]cyclopropanecarboxylate [ACD/IUPAC Name]
Ethyl-2-[4-(2-methyl-2-propanyl)phenyl]cyclopropancarboxylat [German] [ACD/IUPAC Name]
2-(4- tert -Butyl-phenyl)-cyclopropanecarboxylic a
2-(4- tert -Butyl-phenyl)-cyclopropanecarboxylic acid ethyl ester
2-(4-TERT-BUTYL-PHENYL)-CYCLOPROPANECARBOXYLIC ACID ETHYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 326.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 144.1±9.6 °C
Index of Refraction: 1.519
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2051.96
ACD/KOC (pH 5.5): 8174.23
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2051.96
ACD/KOC (pH 7.4): 8174.23
Polar Surface Area: 26 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 238.2±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000284  (Modified Grain method)
    Subcooled liquid VP: 0.000986 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):  0.8905
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-005  atm-m3/mole
   Group Method:   2.50E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -2.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4969
   Biowin6 (MITI Non-Linear Model):   0.4052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1622
 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):  0.131 Pa (0.000986 mm Hg)
  Log Koa (Koawin est  ): 8.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  2.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000824 
       Mackay model           :  0.00182 
       Octanol/air (Koa) model:  0.00201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8183 E-12 cm3/molecule-sec
      Half-Life =     1.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6272
      Log Koc:  3.797 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.829  years  
  Kb Half-Life at pH 7:      18.293  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.657 (BCF = 45.43)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      369.2  hours   (15.38 days)
    Half-Life from Model Lake :       4159  hours   (173.3 days)

 Removal In Wastewater Treatment:
    Total removal:              83.12  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.39  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.64            32.8         1000       
   Water     9.76            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  34.2            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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