InChI=1/C10H9ClO4/c1-14-10(13)7-4-2-3-5-8(7)15-9(12)6-11/h2-5H,6H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	193043
Empirical Formula:	C₁₀H₉ClO₄
Molecular Weight:	228.6291
Nominal Mass:	228 Da
Average Mass:	228.6291 Da
Monoisotopic Mass:	228.018936 Da

Systematic Name:

methyl 2-[(chloroacetyl)oxy]benzoate

SMILES:

O=C(Oc1ccccc1C(=O)OC)CCl Copy

InChI:

InChI=1/C10H9ClO4/c1-14-10(13)7-4-2-3-5-8(7)15-9(12)6-11/h2-5H,6H2,1H3 Copy

InChIKey:

BOMYQMNIRPEDGO-UHFFFAOYAE

Std. InChI:

InChI=1S/C10H9ClO4/c1-14-10(13)7-4-2-3-5-8(7)15-9(12)6-11/h2-5H,6H2,1H3 Copy

Std. InChIKey:

BOMYQMNIRPEDGO-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	1.70	# 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:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.527	Molar Refractivity:	54.21 cm³
Molar Volume:	176.3 cm³	Polarizability:	21.49 10^-24cm³
Surface Tension:	43.1 dyne/cm	Density:	1.296 g/cm³
Flash Point:	118.7 °C	Enthalpy of Vaporization:	53.08 kJ/mol
Boiling Point:	291.4 °C at 760 mmHg	Vapour Pressure:	0.00196 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00289  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1140
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2069.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.626E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8757
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8012  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8032
   Biowin6 (MITI Non-Linear Model):   0.7517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7298
 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):  0.385 Pa (0.00289 mm Hg)
  Log Koa (Koawin est  ): 6.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-006 
       Octanol/air (Koa) model:  1.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000281 
       Mackay model           :  0.000622 
       Octanol/air (Koa) model:  0.000156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9737 E-12 cm3/molecule-sec
      Half-Life =    10.985 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67
      Log Koc:  1.826 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.569E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.012  hours  
  Kb Half-Life at pH 7:      20.119  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.593 (BCF = 3.916)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6024  hours   (251 days)
    Half-Life from Model Lake : 6.584E+004  hours   (2743 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            264          1000       
   Water     29.3            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 564 hr

SimBioSys LASSO