InChI=1/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+

Inherent Properties, Identifiers and References

ChemSpider ID:	1041351
Empirical Formula:	C₁₂H₁₂O₄
Molecular Weight:	220.2213
Nominal Mass:	220 Da
Average Mass:	220.2213 Da
Monoisotopic Mass:	220.073559 Da

Systematic Name:

methyl (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoate

SMILES:

O=C(Oc1ccc(cc1)\C=C\C(=O)OC)C Copy

InChI:

InChI=1/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+ Copy

InChIKey:

IVNWLXAJTPUMJK-VMPITWQZBU

Std. InChI:

InChI=1S/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+ Copy

Std. InChIKey:

IVNWLXAJTPUMJK-VMPITWQZSA-N

Patents

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Identifiers

Predicted Properties

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

ACD/LogP:	1.61	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.61	ACD/LogD (pH 7.4):	1.61
ACD/BCF (pH 5.5):	9.92	ACD/BCF (pH 7.4):	9.92
ACD/KOC (pH 5.5):	179.8	ACD/KOC (pH 7.4):	179.8
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.549	Molar Refractivity:	59.89 cm³
Molar Volume:	188 cm³	Polarizability:	23.74 10^-24cm³
Surface Tension:	41.1 dyne/cm	Density:	1.171 g/cm³
Flash Point:	167.3 °C	Enthalpy of Vaporization:	57.93 kJ/mol
Boiling Point:	336.2 °C at 760 mmHg	Vapour Pressure:	0.000114 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00389  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  736.3
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  888.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -5.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9911
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9929  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9879  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7905
   Biowin6 (MITI Non-Linear Model):   0.8371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4919
 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):  0.519 Pa (0.00389 mm Hg)
  Log Koa (Koawin est  ): 7.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-006 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000209 
       Mackay model           :  0.000463 
       Octanol/air (Koa) model:  0.000858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8904 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.5504 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.2
      Log Koc:  2.054 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.281E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.263  days   
  Kb Half-Life at pH 7:      62.632  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.804 (BCF = 6.374)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.745E+004  hours   (727 days)
    Half-Life from Model Lake : 1.905E+005  hours   (7936 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.449           8.1          1000       
   Water     28.1            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.094           3.24e+003    0          
     Persistence Time: 516 hr

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