InChI=1/C14H17ClO2/c15-10-14(16)17-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2

Inherent Properties, Identifiers and References

ChemSpider ID:	193126
Empirical Formula:	C₁₄H₁₇ClO₂
Molecular Weight:	252.7366
Nominal Mass:	252 Da
Average Mass:	252.7366 Da
Monoisotopic Mass:	252.091707 Da

Systematic Name:

4-cyclohexylphenyl chloroacetate

SMILES:

ClCC(=O)Oc1ccc(cc1)C2CCCCC2 Copy

InChI:

InChI=1/C14H17ClO2/c15-10-14(16)17-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2 Copy

InChIKey:

PUTRXHLLQUSSBS-UHFFFAOYAJ

Std. InChI:

InChI=1S/C14H17ClO2/c15-10-14(16)17-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2 Copy

Std. InChIKey:

PUTRXHLLQUSSBS-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

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

ACD/LogP:	4.31	# of Rule of 5 Violations:	0
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:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.534	Molar Refractivity:	68.3 cm³
Molar Volume:	219.6 cm³	Polarizability:	27.07 10^-24cm³
Surface Tension:	40.3 dyne/cm	Density:	1.15 g/cm³
Flash Point:	175.8 °C	Enthalpy of Vaporization:	59.68 kJ/mol
Boiling Point:	352 °C at 760 mmHg	Vapour Pressure:	3.95E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000208 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):  2.39
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.957E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -2.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7447
   Biowin2 (Non-Linear Model)     :   0.9023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4762
   Biowin6 (MITI Non-Linear Model):   0.3524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0439
 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):  0.0277 Pa (0.000208 mm Hg)
  Log Koa (Koawin est  ): 7.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00389 
       Mackay model           :  0.00858 
       Octanol/air (Koa) model:  0.00048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5081 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5291
      Log Koc:  3.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.078E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.791  hours  
  Kb Half-Life at pH 7:       1.580  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.889 (BCF = 774)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.95  hours
    Half-Life from Model Lake :      372.7  hours   (15.53 days)

 Removal In Wastewater Treatment:
    Total removal:              64.55  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.19  percent
    Total to Air:                0.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.701           19           1000       
   Water     12.6            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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