InChI=1/C16H22O2/c1-2-6-16(17)18-15-11-9-14(10-12-15)13-7-4-3-5-8-13/h9-13H,2-8H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	192435
Empirical Formula:	C₁₆H₂₂O₂
Molecular Weight:	246.3447
Nominal Mass:	246 Da
Average Mass:	246.3447 Da
Monoisotopic Mass:	246.16198 Da

Systematic Name:

(4-cyclohexylphenyl) butanoate

SMILES:

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

InChI:

InChI=1/C16H22O2/c1-2-6-16(17)18-15-11-9-14(10-12-15)13-7-4-3-5-8-13/h9-13H,2-8H2,1H3 Copy

InChIKey:

YAKYRBDAOSFFGI-UHFFFAOYAC

Std. InChI:

InChI=1S/C16H22O2/c1-2-6-16(17)18-15-11-9-14(10-12-15)13-7-4-3-5-8-13/h9-13H,2-8H2,1H3 Copy

Std. InChIKey:

YAKYRBDAOSFFGI-UHFFFAOYSA-N

Patents

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Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	5.14	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.514	Molar Refractivity:	72.72 cm³
Molar Volume:	241.2 cm³	Polarizability:	28.82 10^-24cm³
Surface Tension:	36.9 dyne/cm	Density:	1.02 g/cm³
Flash Point:	120.1 °C	Enthalpy of Vaporization:	59.51 kJ/mol
Boiling Point:	350.5 °C at 760 mmHg	Vapour Pressure:	4.39E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000326 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):  0.6194
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.720E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -2.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8591
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5440
   Biowin6 (MITI Non-Linear Model):   0.6601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0828
 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):  0.0435 Pa (0.000326 mm Hg)
  Log Koa (Koawin est  ): 7.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  6.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00249 
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  0.000515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0703 E-12 cm3/molecule-sec
      Half-Life =     0.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9759
      Log Koc:  3.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.595E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.314  days   
  Kb Half-Life at pH 7:     223.142  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.449 (BCF = 2815)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.000229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.614  hours
    Half-Life from Model Lake :      192.9  hours   (8.036 days)

 Removal In Wastewater Treatment:
    Total removal:              86.96  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.40  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.575           17           1000       
   Water     6.71            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

SimBioSys LASSO