InChI=1/C15H18O3/c1-4-17-15(16)10-7-13-5-8-14(9-6-13)18-11-12(2)3/h5-10H,2,4,11H2,1,3H3/b10-7+

Inherent Properties, Identifiers and References

ChemSpider ID:	4512492
Empirical Formula:	C₁₅H₁₈O₃
Molecular Weight:	246.3016
Nominal Mass:	246 Da
Average Mass:	246.3016 Da
Monoisotopic Mass:	246.125594 Da

Systematic Name:

ethyl (2E)-3-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}prop-2-enoate

SMILES:

O=C(OCC)\C=C\c1ccc(OC/C(=C)C)cc1 Copy

InChI:

InChI=1/C15H18O3/c1-4-17-15(16)10-7-13-5-8-14(9-6-13)18-11-12(2)3/h5-10H,2,4,11H2,1,3H3/b10-7+ Copy

InChIKey:

NTRNNDOSNBFZIC-JXMROGBWBO

Std. InChI:

InChI=1S/C15H18O3/c1-4-17-15(16)10-7-13-5-8-14(9-6-13)18-11-12(2)3/h5-10H,2,4,11H2,1,3H3/b10-7+ Copy

Std. InChIKey:

NTRNNDOSNBFZIC-JXMROGBWSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	4.01	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.01	ACD/LogD (pH 7.4):	4.01
ACD/BCF (pH 5.5):	658.12	ACD/BCF (pH 7.4):	658.12
ACD/KOC (pH 5.5):	3621.97	ACD/KOC (pH 7.4):	3621.97
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.535	Molar Refractivity:	73.32 cm³
Molar Volume:	235.3 cm³	Polarizability:	29.06 10^-24cm³
Surface Tension:	35.8 dyne/cm	Density:	1.046 g/cm³
Flash Point:	156 °C	Enthalpy of Vaporization:	61.94 kJ/mol
Boiling Point:	372.2 °C at 760 mmHg	Vapour Pressure:	9.75E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000155  (Modified Grain method)
    Subcooled liquid VP: 0.000442 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):  5.05
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0326 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-007  atm-m3/mole
   Group Method:   1.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.947E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -4.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9364
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7985  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6756
   Biowin6 (MITI Non-Linear Model):   0.6629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4030
 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):  0.0589 Pa (0.000442 mm Hg)
  Log Koa (Koawin est  ): 8.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-005 
       Octanol/air (Koa) model:  0.000187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00184 
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8522 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.5122 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.298 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.250000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1784
      Log Koc:  3.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.628 (BCF = 424.6)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      509.3  hours   (21.22 days)
    Half-Life from Model Lake :       5687  hours   (237 days)

 Removal In Wastewater Treatment:
    Total removal:              46.38  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.88  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0881          2.14         1000       
   Water     16              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  7.93            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

SimBioSys LASSO