ChemSpider 2D Image | Loxanast | C14H26O2

Loxanast

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID16736804

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

69915-62-4 [RN]
746YWK1B07
Acide cis-1-méthyl-4-(4-méthylpentyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
cis-1-Methyl-4-(4-methylpentyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
cis-1-Methyl-4-(4-methylpentyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-methyl-4-(4-methylpentyl)-, cis- [ACD/Index Name]
Loxanast [INN]
1-methyl-4-(4-methylpentyl)cyclohexane-1-carboxylic acid
UNII:746YWK1B07
UNII-746YWK1B07

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

5069 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 330.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.0±6.0 kJ/mol
Flash Point: 161.2±13.7 °C
Index of Refraction: 1.461
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 822.57
ACD/KOC (pH 5.5): 3092.56
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 15.73
ACD/KOC (pH 7.4): 59.14
Polar Surface Area: 37 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 241.1±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    Subcooled liquid VP: 0.000576 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):  1.28
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.873 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 :   7.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.560E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -3.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5285
   Biowin2 (Non-Linear Model)     :   0.2166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8514  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.3985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0786
 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):  0.0768 Pa (0.000576 mm Hg)
  Log Koa (Koawin est  ): 9.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-005 
       Octanol/air (Koa) model:  0.000338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  0.0263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9095 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  671.9
      Log Koc:  2.827 

 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: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      123.2  hours   (5.133 days)
    Half-Life from Model Lake :       1470  hours   (61.26 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.75  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       0.769           15.2         1000       
   Water     11.1            360          1000       
   Soil      44.9            720          1000       
   Sediment  43.3            3.24e+003    0          
     Persistence Time: 777 hr

Click to predict properties on the Chemicalize site


Advertisement