InChI=1/C18H18O2/c1-13(2)12-18(19)20-17-10-8-16(9-11-17)15-6-4-14(3)5-7-15/h4-12H,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	639382
Empirical Formula:	C₁₈H₁₈O₂
Molecular Weight:	266.3343
Nominal Mass:	266 Da
Average Mass:	266.3343 Da
Monoisotopic Mass:	266.13068 Da

Systematic Name:

[4-(p-tolyl)phenyl] 3-methylbut-2-enoate

SMILES:

O=C(Oc1ccc(cc1)c2ccc(cc2)C)\C=C(/C)C Copy

InChI:

InChI=1/C18H18O2/c1-13(2)12-18(19)20-17-10-8-16(9-11-17)15-6-4-14(3)5-7-15/h4-12H,1-3H3 Copy

InChIKey:

VJPUBUMKVNFBSP-UHFFFAOYAQ

Std. InChI:

InChI=1S/C18H18O2/c1-13(2)12-18(19)20-17-10-8-16(9-11-17)15-6-4-14(3)5-7-15/h4-12H,1-3H3 Copy

Std. InChIKey:

VJPUBUMKVNFBSP-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	5.48	# of Rule of 5 Violations:	1
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:	1.555	Molar Refractivity:	80.8 cm³
Molar Volume:	251.5 cm³	Polarizability:	32.03 10^-24cm³
Surface Tension:	37.5 dyne/cm	Density:	1.058 g/cm³
Flash Point:	170.9 °C	Enthalpy of Vaporization:	65.7 kJ/mol
Boiling Point:	405.4 °C at 760 mmHg	Vapour Pressure:	8.78E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.41E-005 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):  0.6735
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -3.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8496
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3777
   Biowin6 (MITI Non-Linear Model):   0.2008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3599
 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):  0.00321 Pa (2.41E-005 mm Hg)
  Log Koa (Koawin est  ): 8.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000934 
       Octanol/air (Koa) model:  0.00014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0326 
       Mackay model           :  0.0695 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4635 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.426 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.444E+004
      Log Koc:  4.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.549E-002  L/mol-sec
  Kb Half-Life at pH 8:     122.485  days   
  Kb Half-Life at pH 7:       3.353  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.316 (BCF = 2070)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      136.1  hours   (5.669 days)
    Half-Life from Model Lake :       1621  hours   (67.54 days)

 Removal In Wastewater Treatment:
    Total removal:              83.57  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.81  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       0.0729          2.41         1000       
   Water     9.59            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  35              8.1e+003     0          
     Persistence Time: 1.57e+003 hr

SimBioSys LASSO