ChemSpider 2D Image | Cyclohexanebutyric acid | C10H18O2

Cyclohexanebutyric acid

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID67746

More details:






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

4-Cyclohexylbutanoic acid [ACD/IUPAC Name]
4-Cyclohexylbutansäure [German] [ACD/IUPAC Name]
Acide 4-cyclohexylbutanoïque [French] [ACD/IUPAC Name]
Cyclohexanebutanoic acid [ACD/Index Name]
Cyclohexanebutyric acid
2218-80-6 [RN]
224-665-3 [EINECS]
38582-17-1 [RN]
38582-18-2 [RN]
3906-55-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

127612_ALDRICH [DBID]
29350_FLUKA [DBID]
AI3-12010 [DBID]
AIDS017607 [DBID]
AIDS-017607 [DBID]
NSC 2158 [DBID]
NSC 406925 [DBID]
NSC148772 [DBID]
NSC2158 [DBID]
NSC342211 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 283.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.5±6.0 kJ/mol
Flash Point: 138.9±9.8 °C
Index of Refraction: 1.469
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 21.12
ACD/KOC (pH 5.5): 189.56
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.09
Polar Surface Area: 37 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 171.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    Subcooled liquid VP: 0.00414 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):  81.67
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  736.78 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:   6.43E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.851
      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)    :   0.6461
   Biowin6 (MITI Non-Linear Model):   0.7478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5402
 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):  0.552 Pa (0.00414 mm Hg)
  Log Koa (Koawin est  ): 7.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-006 
       Octanol/air (Koa) model:  1.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000196 
       Mackay model           :  0.000435 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8830 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.07
      Log Koc:  1.950 

 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: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1189  hours   (49.56 days)
    Half-Life from Model Lake : 1.308E+004  hours   (545.2 days)

 Removal In Wastewater Treatment:
    Total removal:              22.97  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            17.2         1000       
   Water     23              360          1000       
   Soil      73.7            720          1000       
   Sediment  2.04            3.24e+003    0          
     Persistence Time: 500 hr




                    

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