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Search term: MF = 'C_{27}H_{44}O_{3}'

ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)cyclohexyl 4-(decyloxy)benzoate | C27H44O3

4-(2-Methyl-2-propanyl)cyclohexyl 4-(decyloxy)benzoate

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID2718313

More details:






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

4-(2-Methyl-2-propanyl)cyclohexyl 4-(decyloxy)benzoate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)cyclohexyl-4-(decyloxy)benzoat [German] [ACD/IUPAC Name]
4-(Décyloxy)benzoate de 4-(2-méthyl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(decyloxy)-, 4-(1,1-dimethylethyl)cyclohexyl ester [ACD/Index Name]
(4-tert-butylcyclohexyl) 4-decoxybenzoate
294876-27-0 [RN]
4-(tert-butyl)cyclohexyl 4-(decyloxy)benzoate
4-(tert-butyl)cyclohexyl 4-decyloxybenzoate
4-Decyloxy-benzoic acid 4-tert-butyl-cyclohexyl ester
4-tert-butylcyclohexyl 4-(decyloxy)benzoate

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

A1674/0071393 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 506.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 219.2±17.2 °C
Index of Refraction: 1.504
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 10.83
ACD/LogD (pH 5.5): 10.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9491023.00
ACD/LogD (pH 7.4): 10.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9491023.00
Polar Surface Area: 36 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 424.1±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) =  10.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3E-007 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):  3.307e-006
       log Kow used: 10.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8543e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-004  atm-m3/mole
   Group Method:   1.86E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.38  (KowWin est)
  Log Kaw used:  -2.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7798
   Biowin2 (Non-Linear Model)     :   0.9718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6622
   Biowin6 (MITI Non-Linear Model):   0.4443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3333
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8861 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.121E+006
      Log Koc:  6.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.819E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.072  years  
  Kb Half-Life at pH 7:     120.724  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.725  hours
    Half-Life from Model Lake :      200.9  hours   (8.37 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0569          4.68         1000       
   Water     1.85            900          1000       
   Soil      29.9            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.23e+003 hr




                    

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