InChI=1/C12H15ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h6-9,14H,1-5H2

Inherent Properties, Identifiers and References

ChemSpider ID:	74989
Empirical Formula:	C₁₂H₁₅ClO
Molecular Weight:	210.6999
Nominal Mass:	210 Da
Average Mass:	210.6999 Da
Monoisotopic Mass:	210.081143 Da

Systematic Name:

4-chloro-2-cyclohexylphenol

SMILES:

Clc1cc(c(O)cc1)C2CCCCC2 Copy

InChI:

InChI=1/C12H15ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h6-9,14H,1-5H2 Copy

InChIKey:

XRUHXAQEOJDPEG-UHFFFAOYAK

Std. InChI:

InChI=1S/C12H15ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h6-9,14H,1-5H2 Copy

Std. InChIKey:

XRUHXAQEOJDPEG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	4.95	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.95	ACD/LogD (pH 7.4):	4.94
ACD/BCF (pH 5.5):	3376.88	ACD/BCF (pH 7.4):	3364.55
ACD/KOC (pH 5.5):	11676.14	ACD/KOC (pH 7.4):	11633.52
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.564	Molar Refractivity:	58.89 cm³
Molar Volume:	181 cm³	Polarizability:	23.34 10^-24cm³
Surface Tension:	43.3 dyne/cm	Density:	1.163 g/cm³
Flash Point:	115.8 °C	Enthalpy of Vaporization:	52.64 kJ/mol
Boiling Point:	267.9 °C at 760 mmHg	Vapour Pressure:	0.0048 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000332 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):  8.275
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-007  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.503E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -4.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6353
   Biowin2 (Non-Linear Model)     :   0.3745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2692
   Biowin6 (MITI Non-Linear Model):   0.1851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4532
 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):  0.0443 Pa (0.000332 mm Hg)
  Log Koa (Koawin est  ): 9.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-005 
       Octanol/air (Koa) model:  0.000673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00244 
       Mackay model           :  0.00539 
       Octanol/air (Koa) model:  0.0511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8498 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.674E+004
      Log Koc:  4.224 

 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 = 3.130 (BCF = 1349)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2049  hours   (85.39 days)
    Half-Life from Model Lake : 2.248E+004  hours   (936.6 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.05  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       0.3             11.7         1000       
   Water     11.5            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  24.7            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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