InChI=1/C12H14O2/c1-4-12(13)14-11-7-5-10(6-8-11)9(2)3/h4-9H,1H2,2-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	204749
Empirical Formula:	C₁₂H₁₄O₂
Molecular Weight:	190.2384
Nominal Mass:	190 Da
Average Mass:	190.2384 Da
Monoisotopic Mass:	190.09938 Da

Systematic Name:

4-(propan-2-yl)phenyl prop-2-enoate

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-4-12(13)14-11-7-5-10(6-8-11)9(2)3/h4-9H,1H2,2-3H3 Copy

InChIKey:

QLBJCZQJUADQDF-UHFFFAOYAV

Std. InChI:

InChI=1S/C12H14O2/c1-4-12(13)14-11-7-5-10(6-8-11)9(2)3/h4-9H,1H2,2-3H3 Copy

Std. InChIKey:

QLBJCZQJUADQDF-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.28	# 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:	1.506	Molar Refractivity:	56.13 cm³
Molar Volume:	188.7 cm³	Polarizability:	22.25 10^-24cm³
Surface Tension:	33 dyne/cm	Density:	1.007 g/cm³
Flash Point:	110.3 °C	Enthalpy of Vaporization:	51.42 kJ/mol
Boiling Point:	275.7 °C at 760 mmHg	Vapour Pressure:	0.00501 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0173  (Modified Grain method)
    Subcooled liquid VP: 0.0179 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):  61.14
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -2.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8858
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8441  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5324
   Biowin6 (MITI Non-Linear Model):   0.5859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1651
 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):  2.39 Pa (0.0179 mm Hg)
  Log Koa (Koawin est  ): 5.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-006 
       Octanol/air (Koa) model:  2.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-005 
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  1.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8774 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691.8
      Log Koc:  2.840 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.712E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.847  days   
  Kb Half-Life at pH 7:       1.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.918 (BCF = 82.87)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.55  hours
    Half-Life from Model Lake :      263.5  hours   (10.98 days)

 Removal In Wastewater Treatment:
    Total removal:              13.83  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.60  percent
    Total to Air:                3.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            15.5         1000       
   Water     21.9            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.794           3.24e+003    0          
     Persistence Time: 447 hr

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