InChI=1/C14H18O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	76024
Empirical Formula:	C₁₄H₁₈O₂
Molecular Weight:	218.2915
Nominal Mass:	218 Da
Average Mass:	218.2915 Da
Monoisotopic Mass:	218.13068 Da

Systematic Name:

4-methylphenyl cyclohexanecarboxylate

SMILES:

O=C(Oc1ccc(cc1)C)C2CCCCC2 Copy

InChI:

InChI=1/C14H18O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3 Copy

InChIKey:

ROILWCFQYYHWEB-UHFFFAOYAS

Std. InChI:

InChI=1S/C14H18O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3 Copy

Std. InChIKey:

ROILWCFQYYHWEB-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.08	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.07	ACD/LogD (pH 7.4):	4.07
ACD/BCF (pH 5.5):	736.1	ACD/BCF (pH 7.4):	736.1
ACD/KOC (pH 5.5):	3924.25	ACD/KOC (pH 7.4):	3924.25
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.527	Molar Refractivity:	63.31 cm³
Molar Volume:	205.8 cm³	Polarizability:	25.1 10^-24cm³
Surface Tension:	39.5 dyne/cm	Density:	1.06 g/cm³
Flash Point:	112.2 °C	Enthalpy of Vaporization:	55.86 kJ/mol
Boiling Point:	317.2 °C at 760 mmHg	Vapour Pressure:	0.00039 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000588  (Modified Grain method)
    Subcooled liquid VP: 0.00137 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):  6.061
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -2.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8725
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5919
   Biowin6 (MITI Non-Linear Model):   0.6250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3062
 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):  0.183 Pa (0.00137 mm Hg)
  Log Koa (Koawin est  ): 6.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  1.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000593 
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  9.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8500 E-12 cm3/molecule-sec
      Half-Life =     0.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2739
      Log Koc:  3.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.266E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.047  days   
  Kb Half-Life at pH 7:       2.657  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.693 (BCF = 493.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.00013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.162  hours
    Half-Life from Model Lake :      212.9  hours   (8.872 days)

 Removal In Wastewater Treatment:
    Total removal:              53.20  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.84  percent
    Total to Air:                2.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            21.7         1000       
   Water     18.6            360          1000       
   Soil      73.5            720          1000       
   Sediment  5.83            3.24e+003    0          
     Persistence Time: 470 hr

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