InChI=1/C8H7ClO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	12836
Empirical Formula:	C₈H₇ClO₂
Molecular Weight:	170.593
Nominal Mass:	170 Da
Average Mass:	170.593 Da
Monoisotopic Mass:	170.013457 Da

Systematic Name:

4-chlorophenyl acetate

SMILES:

Clc1ccc(OC(=O)C)cc1 Copy

InChI:

InChI=1/C8H7ClO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3 Copy

InChIKey:

KEUPLGRNURQXAR-UHFFFAOYAO

Std. InChI:

InChI=1S/C8H7ClO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3 Copy

Std. InChIKey:

KEUPLGRNURQXAR-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.01	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.01	ACD/LogD (pH 7.4):	2.01
ACD/BCF (pH 5.5):	19.84	ACD/BCF (pH 7.4):	19.84
ACD/KOC (pH 5.5):	295.42	ACD/KOC (pH 7.4):	295.42
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.523	Molar Refractivity:	42.48 cm³
Molar Volume:	139 cm³	Polarizability:	16.84 10^-24cm³
Surface Tension:	37.7 dyne/cm	Density:	1.227 g/cm³
Flash Point:	106.3 °C	Enthalpy of Vaporization:	46.83 kJ/mol
Boiling Point:	231.6 °C at 760 mmHg	Vapour Pressure:	0.0616 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0907  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  755
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  667.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -2.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.9340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5878
   Biowin6 (MITI Non-Linear Model):   0.5812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1444
 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):  11.4 Pa (0.0852 mm Hg)
  Log Koa (Koawin est  ): 4.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-007 
       Octanol/air (Koa) model:  2.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.54E-006 
       Mackay model           :  2.11E-005 
       Octanol/air (Koa) model:  1.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0496 E-12 cm3/molecule-sec
      Half-Life =    10.190 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.4
      Log Koc:  2.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.606E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.079  days   
  Kb Half-Life at pH 7:      30.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.020 (BCF = 10.48)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.26  hours
    Half-Life from Model Lake :      297.9  hours   (12.41 days)

 Removal In Wastewater Treatment:
    Total removal:               4.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                2.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.37            245          1000       
   Water     27.1            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 422 hr

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