ChemSpider 2D Image | 4-tert-Butylcyclohexyl pyridin-4-ylacetate | C17H25NO2

4-tert-Butylcyclohexyl pyridin-4-ylacetate

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID115893

More details:






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

4-(1,1-Dimethylethyl)cyclohexyl 4-pyridineacetate
4-(2-Methyl-2-propanyl)cyclohexyl 4-pyridinylacetate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)cyclohexyl-4-pyridinylacetat [German] [ACD/IUPAC Name]
4-Pyridineacetic acid, 4-(1,1-dimethylethyl)cyclohexyl ester [ACD/Index Name]
4-Pyridineacetic acid, 4-(1,1-dimethylethyl)cyclohexyl ester, trans-
4-Pyridinylacétate de 4-(2-méthyl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
4-tert-Butylcyclohexyl pyridin-4-ylacetate
129175-17-3 [RN]
4-tert-butylcyclohexyl 4-pyridylacetate
Pyridin-4-yl-acetic acid 4-tert-butyl-cyclohexyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 377.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 181.8±20.9 °C
Index of Refraction: 1.513
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1487.67
ACD/KOC (pH 5.5): 5709.81
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2322.28
ACD/KOC (pH 7.4): 8913.13
Polar Surface Area: 39 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 40.0±5.0 dyne/cm
Molar Volume: 265.7±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  20.45
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.827E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5068
   Biowin2 (Non-Linear Model)     :   0.5971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2297  (months      )
   Biowin4 (Primary Survey Model) :   3.4387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3529
   Biowin6 (MITI Non-Linear Model):   0.1259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1714
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 10.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  0.00498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3634 E-12 cm3/molecule-sec
      Half-Life =     0.696 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.18E+004
      Log Koc:  4.338 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.052E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.775  days   
  Kb Half-Life at pH 7:       4.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.105 (BCF = 1274)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9255  hours   (385.6 days)
    Half-Life from Model Lake : 1.011E+005  hours   (4213 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.171           16.7         1000       
   Water     8.09            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  21.7            1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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