ChemSpider 2D Image | CHEMBRDG-BB 5377938 | C18H16O4

CHEMBRDG-BB 5377938

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID4657218
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

357155-86-3 [RN]
4-[(1E)-3-(4-Méthoxyphényl)-3-oxo-1-propén-1-yl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-, methyl ester [ACD/Index Name]
CHEMBRDG-BB 5377938
Methyl 4-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]benzoate [ACD/IUPAC Name]
methyl 4-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]benzoate
Methyl-4-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]benzoat [German] [ACD/IUPAC Name]
(E)-methyl 4-(3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl)benzoate
1164498-07-0 [RN]
4-[(E)-3-keto-3-(4-methoxyphenyl)prop-1-enyl]benzoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000575577 [DBID]
SMR000185715 [DBID]
ZINC04953982 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 471.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 209.3±28.8 °C
Index of Refraction: 1.595
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.93
ACD/KOC (pH 5.5): 2328.08
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.93
ACD/KOC (pH 7.4): 2328.08
Polar Surface Area: 53 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 251.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-007  (Modified Grain method)
    Subcooled liquid VP: 6.38E-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):  11.45
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.202 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -8.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9194
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5662
   Biowin6 (MITI Non-Linear Model):   0.4086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2756
 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):  0.000851 Pa (6.38E-006 mm Hg)
  Log Koa (Koawin est  ): 12.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  0.252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9790 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.6390 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.132 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.941 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): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1198
      Log Koc:  3.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.212 (BCF = 16.28)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+007  hours   (4.756E+005 days)
    Half-Life from Model Lake : 1.245E+008  hours   (5.188E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.000748        5.05         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.985           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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