InChI=1/C20H22O3/c1-4-15(2)17-8-12-19(13-9-17)23-20(21)14-7-16-5-10-18(22-3)11-6-16/h5-15H,4H2,1-3H3/b14-7+

Inherent Properties, Identifiers and References

ChemSpider ID:	4869705
Empirical Formula:	C₂₀H₂₂O₃
Molecular Weight:	310.3869
Nominal Mass:	310 Da
Average Mass:	310.3869 Da
Monoisotopic Mass:	310.156895 Da

Systematic Name:

4-(1-methylpropyl)phenyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

SMILES:

O=C(Oc1ccc(cc1)C(C)CC)\C=C\c2ccc(OC)cc2 Copy

InChI:

InChI=1/C20H22O3/c1-4-15(2)17-8-12-19(13-9-17)23-20(21)14-7-16-5-10-18(22-3)11-6-16/h5-15H,4H2,1-3H3/b14-7+ Copy

InChIKey:

IUYUONBFCHNWBB-VGOFMYFVBZ

Std. InChI:

InChI=1S/C20H22O3/c1-4-15(2)17-8-12-19(13-9-17)23-20(21)14-7-16-5-10-18(22-3)11-6-16/h5-15H,4H2,1-3H3/b14-7+ Copy

Std. InChIKey:

IUYUONBFCHNWBB-VGOFMYFVSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	5.89	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.89	ACD/LogD (pH 7.4):	5.89
ACD/BCF (pH 5.5):	17599.32	ACD/BCF (pH 7.4):	17599.32
ACD/KOC (pH 5.5):	38063.83	ACD/KOC (pH 7.4):	38063.83
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.569	Molar Refractivity:	93.91 cm³
Molar Volume:	286.5 cm³	Polarizability:	37.23 10^-24cm³
Surface Tension:	39.6 dyne/cm	Density:	1.083 g/cm³
Flash Point:	196.5 °C	Enthalpy of Vaporization:	71.82 kJ/mol
Boiling Point:	458 °C at 760 mmHg	Vapour Pressure:	1.43E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-007  (Modified Grain method)
    Subcooled liquid VP: 9.15E-006 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):  0.1755
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -5.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9605
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4467
   Biowin6 (MITI Non-Linear Model):   0.2895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0186
 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):  0.00122 Pa (9.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0816 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.45 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0541 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.7141 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.671 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.531 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): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.827E+004
      Log Koc:  4.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.086E-002  L/mol-sec
  Kb Half-Life at pH 8:     113.209  days   
  Kb Half-Life at pH 7:       3.100  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.613 (BCF = 4105)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4410  hours   (183.7 days)
    Half-Life from Model Lake : 4.826E+004  hours   (2011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.66  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       0.0903          4.44         1000       
   Water     6.33            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  48.8            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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RSC Databases