InChI=1/C11H12O5/c1-8(13)16-10-5-3-2-4-9(10)11(14)15-7-6-12/h2-5,12H,6-7H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	6614
Empirical Formula:	C₁₁H₁₂O₅
Molecular Weight:	224.21
Nominal Mass:	224 Da
Average Mass:	224.21 Da
Monoisotopic Mass:	224.068473 Da

Systematic Name:

2-hydroxyethyl 2-(acetyloxy)benzoate

SMILES:

O=C(Oc1ccccc1C(=O)OCCO)C Copy

InChI:

InChI=1/C11H12O5/c1-8(13)16-10-5-3-2-4-9(10)11(14)15-7-6-12/h2-5,12H,6-7H2,1H3 Copy

InChIKey:

NKAIIFWPOWVGOC-UHFFFAOYAX

Std. InChI:

InChI=1S/C11H12O5/c1-8(13)16-10-5-3-2-4-9(10)11(14)15-7-6-12/h2-5,12H,6-7H2,1H3 Copy

Std. InChIKey:

NKAIIFWPOWVGOC-UHFFFAOYSA-N

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Identifiers

Predicted Properties

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

ACD/LogP:	0.39	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.39	ACD/LogD (pH 7.4):	0.39
ACD/BCF (pH 5.5):	1.17	ACD/BCF (pH 7.4):	1.17
ACD/KOC (pH 5.5):	39.01	ACD/KOC (pH 7.4):	39.01
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	7	Polar Surface Area:	61.83 Å²
Index of Refraction:	1.532	Molar Refractivity:	55.53 cm³
Molar Volume:	178.9 cm³	Polarizability:	22.01 10^-24cm³
Surface Tension:	47.6 dyne/cm	Density:	1.252 g/cm³
Flash Point:	132 °C	Enthalpy of Vaporization:	62.18 kJ/mol
Boiling Point:	345.2 °C at 760 mmHg	Vapour Pressure:	2.38E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.355e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0968e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.215E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -9.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1479
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1441  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0258
   Biowin6 (MITI Non-Linear Model):   0.9647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9032
 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):  0.00436 Pa (3.27E-005 mm Hg)
  Log Koa (Koawin est  ): 9.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000688 
       Octanol/air (Koa) model:  0.000834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  0.0625 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6912 E-12 cm3/molecule-sec
      Half-Life =     1.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.344E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.970  days   
  Kb Half-Life at pH 7:      59.704  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.319E+007  hours   (1.799E+006 days)
    Half-Life from Model Lake : 4.711E+008  hours   (1.963E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000483        38.4         1000       
   Water     37.6            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 588 hr

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