ChemSpider 2D Image | trans-4-Propylcyclohexanecarboxylic acid | C10H18O2

trans-4-Propylcyclohexanecarboxylic acid

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID18571717
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-Trans-propyl cyclohexane carboxylic acid
Acide trans-4-propylcyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-propyl-, trans- [ACD/Index Name]
trans-4-Propylcyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-Propylcyclohexanecarboxylic acid [ACD/IUPAC Name]
38289-27-9 [RN]
CA-4500
Propylcyclohexanecarboxylicacid
trans-4-(Prop-1-yl)cyclohexanecarboxylic acid
Trans-4-N-Propylcyclohexanecarboxylic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00059559 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 270.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.0±6.0 kJ/mol
Flash Point: 129.5±13.1 °C
Index of Refraction: 1.465
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 23.40
ACD/KOC (pH 5.5): 213.07
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.56
Polar Surface Area: 37 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 172.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00224  (Modified Grain method)
    Subcooled liquid VP: 0.00526 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):  94.37
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  768.07 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 :   2.33E-006  atm-m3/mole
   Group Method:   9.96E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.317E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.7746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5898
   Biowin6 (MITI Non-Linear Model):   0.5771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5941
 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):  0.701 Pa (0.00526 mm Hg)
  Log Koa (Koawin est  ): 7.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-006 
       Octanol/air (Koa) model:  1.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000154 
       Mackay model           :  0.000342 
       Octanol/air (Koa) model:  0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7127 E-12 cm3/molecule-sec
      Half-Life =     0.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.64
      Log Koc:  1.922 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      768.3  hours   (32.01 days)
    Half-Life from Model Lake :       8491  hours   (353.8 days)

 Removal In Wastewater Treatment:
    Total removal:              20.46  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.17  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            17.4         1000       
   Water     23.5            360          1000       
   Soil      73.5            720          1000       
   Sediment  1.79            3.24e+003    0          
     Persistence Time: 490 hr




                    

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