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ChemSpider 2D Image | trans-4-Hexylcyclohexanecarboxylic acid | C13H24O2

trans-4-Hexylcyclohexanecarboxylic acid

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID18549733
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Acide trans-4-hexylcyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-hexyl-, trans- [ACD/Index Name]
trans-4-Hexylcyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-Hexylcyclohexanecarboxylic acid [ACD/IUPAC Name]
38289-30-4 [RN]
4-Hexylcyclohexanecarboxylic acid [ACD/IUPAC Name]
4-Trans-hexyl cyclohexane carboxylic acid
4-TRANS-HEXYLCYCLOHEXANE CARBOXYLIC ACID
4-TRANS-HEXYLCYCLOHEXANECARBOXYLICACID
http://en.atomaxchem.com/38289-30-4.html
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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: 321.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 61.9±6.0 kJ/mol
Flash Point: 155.8±13.7 °C
Index of Refraction: 1.467
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 249.13
ACD/KOC (pH 5.5): 1167.71
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 4.18
ACD/KOC (pH 7.4): 19.61
Polar Surface Area: 37 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 222.3±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000525 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):  3.208
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.457 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 :   5.45E-006  atm-m3/mole
   Group Method:   2.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -3.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.9228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3929  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6129
   Biowin6 (MITI Non-Linear Model):   0.5950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3544
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.07 Pa (0.000525 mm Hg)
  Log Koa (Koawin est  ): 8.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-005 
       Octanol/air (Koa) model:  0.000187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.0147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9518 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.8
      Log Koc:  2.720 

 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: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      305.1  hours   (12.71 days)
    Half-Life from Model Lake :       3451  hours   (143.8 days)

 Removal In Wastewater Treatment:
    Total removal:              83.78  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.04  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       1.49            13.5         1000       
   Water     19.5            208          1000       
   Soil      56.6            416          1000       
   Sediment  22.5            1.87e+003    0          
     Persistence Time: 359 hr




                    

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