ChemSpider 2D Image | 1-(4-Methylphenyl)cyclohexanecarboxylic acid | C14H18O2

1-(4-Methylphenyl)cyclohexanecarboxylic acid

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID89105

More details:

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

1-(4-METHYLPHENYL)-1-CYCLOHEXANECARBOXYLIC ACID
1-(4-Methylphenyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
283-589-9 [EINECS]
84682-27-9 [RN]
Acide 1-(4-méthylphényl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-(4-methylphenyl)- [ACD/Index Name]
MFCD00065264 [MDL number]
[84682-27-9] [RN]
1-(4-METHYLPHENYL)-1-CYCLOHEXANECARBOXYLICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC158275 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 370.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 173.3±16.7 °C
Index of Refraction: 1.550
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 28.13
ACD/KOC (pH 5.5): 195.29
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.07
Polar Surface Area: 37 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 197.6±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  22.26
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.071 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 :   8.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.090E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5870
   Biowin2 (Non-Linear Model)     :   0.3557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7944  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4845
   Biowin6 (MITI Non-Linear Model):   0.4323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6649
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 9.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.0011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8279 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  870.2
      Log Koc:  2.940 

 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: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9754  hours   (406.4 days)
    Half-Life from Model Lake : 1.065E+005  hours   (4439 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.711           18.6         1000       
   Water     19.2            360          1000       
   Soil      76.2            720          1000       
   Sediment  3.87            3.24e+003    0          
     Persistence Time: 609 hr

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