ChemSpider 2D Image | 4'-Ethyl-1,1'-bi(cyclohexyl)-4-carboxylic acid | C15H26O2

4'-Ethyl-1,1'-bi(cyclohexyl)-4-carboxylic acid

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID9869100

More details:






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

[1,1'-Bicyclohexyl]-4-carboxylic acid, 4'-ethyl- [ACD/Index Name]
4'-Ethyl-1,1'-bi(cyclohexyl)-4-carbonsäure [German] [ACD/IUPAC Name]
4'-Ethyl-1,1'-bi(cyclohexyl)-4-carboxylic acid [ACD/IUPAC Name]
Acide 4'-éthyl-1,1'-bi(cyclohexyl)-4-carboxylique [French] [ACD/IUPAC Name]
(TRANS,TRANS)-4'-ETHYL-[1,1'-BICYCLOHEXYL]-4-CARBOXYLIC ACID
1,3-DIOXANE,2-ETHENYL-5-(TRANS-4-PROPYLCYCLOHEXYL)-, TRANS-
1003712-23-9 [RN]
1187582-11-1 [RN]
211188-82-8 [RN]
4'-Ethylbi(cyclohexane)-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 355.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.0±6.0 kJ/mol
Flash Point: 171.3±13.7 °C
Index of Refraction: 1.494
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 693.97
ACD/KOC (pH 5.5): 2383.75
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 11.50
ACD/KOC (pH 7.4): 39.50
Polar Surface Area: 37 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 236.4±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  0.5619
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.424 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-006  atm-m3/mole
   Group Method:   9.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.880E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -3.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7068
   Biowin2 (Non-Linear Model)     :   0.5663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8894  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4416
   Biowin6 (MITI Non-Linear Model):   0.1981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1670
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 9.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.0917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1720 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1713
      Log Koc:  3.234 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      973.6  hours   (40.56 days)
    Half-Life from Model Lake : 1.075E+004  hours   (447.9 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.421           9.81         1000       
   Water     7.91            360          1000       
   Soil      38              720          1000       
   Sediment  53.7            3.24e+003    0          
     Persistence Time: 941 hr




                    

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