InChI=1/C17H17ClO2/c1-17(2,13-6-4-3-5-7-13)14-8-10-15(11-9-14)20-16(19)12-18/h3-11H,12H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	193031
Empirical Formula:	C₁₇H₁₇ClO₂
Molecular Weight:	288.7687
Nominal Mass:	288 Da
Average Mass:	288.7687 Da
Monoisotopic Mass:	288.091707 Da

Systematic Name:

[4-(1-methyl-1-phenyl-ethyl)phenyl] 2-chloroacetate

SMILES:

O=C(Oc1ccc(cc1)C(c2ccccc2)(C)C)CCl Copy

InChI:

InChI=1/C17H17ClO2/c1-17(2,13-6-4-3-5-7-13)14-8-10-15(11-9-14)20-16(19)12-18/h3-11H,12H2,1-2H3 Copy

InChIKey:

DNGNJDMZFARAAJ-UHFFFAOYAG

Std. InChI:

InChI=1S/C17H17ClO2/c1-17(2,13-6-4-3-5-7-13)14-8-10-15(11-9-14)20-16(19)12-18/h3-11H,12H2,1-2H3 Copy

Std. InChIKey:

DNGNJDMZFARAAJ-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.47	# 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:	5	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.553	Molar Refractivity:	80.59 cm³
Molar Volume:	251.7 cm³	Polarizability:	31.95 10^-24cm³
Surface Tension:	39.1 dyne/cm	Density:	1.147 g/cm³
Flash Point:	192.8 °C	Enthalpy of Vaporization:	63.26 kJ/mol
Boiling Point:	384 °C at 760 mmHg	Vapour Pressure:	4.22E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.47E-005 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):  2.241
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.833E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -3.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6170
   Biowin2 (Non-Linear Model)     :   0.7704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3897
   Biowin6 (MITI Non-Linear Model):   0.1135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1148
 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):  0.00463 Pa (3.47E-005 mm Hg)
  Log Koa (Koawin est  ): 8.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000648 
       Octanol/air (Koa) model:  4.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  0.00377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8956 E-12 cm3/molecule-sec
      Half-Life =     1.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.427E+004
      Log Koc:  4.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.598E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.534  hours  
  Kb Half-Life at pH 7:       1.056  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.730 (BCF = 536.7)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      279.7  hours   (11.65 days)
    Half-Life from Model Lake :       3193  hours   (133.1 days)

 Removal In Wastewater Treatment:
    Total removal:              53.43  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.84  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.842           32.5         1000       
   Water     15              900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  10              8.1e+003     0          
     Persistence Time: 1.21e+003 hr

SimBioSys LASSO