InChI=1/C11H12O2/c1-3-6-10-7-4-5-8-11(10)13-9(2)12/h3-5,7-8H,1,6H2,2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	205680
Empirical Formula:	C₁₁H₁₂O₂
Molecular Weight:	176.2118
Nominal Mass:	176 Da
Average Mass:	176.2118 Da
Monoisotopic Mass:	176.08373 Da

Systematic Name:

2-(prop-2-en-1-yl)phenyl acetate

SMILES:

O=C(Oc1ccccc1C\C=C)C Copy

InChI:

InChI=1/C11H12O2/c1-3-6-10-7-4-5-8-11(10)13-9(2)12/h3-5,7-8H,1,6H2,2H3 Copy

InChIKey:

LRUIUFBTAZTATM-UHFFFAOYAD

Std. InChI:

InChI=1S/C11H12O2/c1-3-6-10-7-4-5-8-11(10)13-9(2)12/h3-5,7-8H,1,6H2,2H3 Copy

Std. InChIKey:

LRUIUFBTAZTATM-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.57	# 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:	1.512	Molar Refractivity:	51.5 cm³
Molar Volume:	171.4 cm³	Polarizability:	20.41 10^-24cm³
Surface Tension:	34 dyne/cm	Density:	1.027 g/cm³
Flash Point:	96.9 °C	Enthalpy of Vaporization:	49.36 kJ/mol
Boiling Point:	256.1 °C at 760 mmHg	Vapour Pressure:	0.0157 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0247  (Modified Grain method)
    Subcooled liquid VP: 0.0255 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):  162.9
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.516E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -2.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7539  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5278
   Biowin6 (MITI Non-Linear Model):   0.5856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2043
 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):  3.4 Pa (0.0255 mm Hg)
  Log Koa (Koawin est  ): 5.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-007 
       Octanol/air (Koa) model:  6.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-005 
       Mackay model           :  7.06E-005 
       Octanol/air (Koa) model:  4.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8349 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.163 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.2
      Log Koc:  2.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.597 (BCF = 39.52)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.632  hours
    Half-Life from Model Lake :      216.4  hours   (9.016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.82  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.26  percent
    Total to Air:                4.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.79            6.11         1000       
   Water     22.4            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.361           3.24e+003    0          
     Persistence Time: 422 hr

SimBioSys LASSO