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ChemSpider 2D Image | 4-[(1Z)-2-Cyano-3-ethoxy-3-oxo-1-propen-1-yl]phenyl 4-methoxybenzoate | C20H17NO5

4-[(1Z)-2-Cyano-3-ethoxy-3-oxo-1-propen-1-yl]phenyl 4-methoxybenzoate

  • Molecular FormulaC20H17NO5
  • Average mass351.353 Da
  • Monoisotopic mass351.110687 Da
  • ChemSpider ID4899269

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1Z)-2-Cyan-3-ethoxy-3-oxo-1-propen-1-yl]phenyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-[(1Z)-2-Cyano-3-ethoxy-3-oxo-1-propen-1-yl]phenyl 4-methoxybenzoate [ACD/IUPAC Name]
4-Méthoxybenzoate de 4-[(1Z)-2-cyano-3-éthoxy-3-oxo-1-propén-1-yl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 4-[(1Z)-2-cyano-3-ethoxy-3-oxo-1-propen-1-yl]phenyl ester [ACD/Index Name]
[4-[(Z)-2-CYANO-3-ETHOXY-3-OXOPROP-1-ENYL]PHENYL] 4-METHOXYBENZOATE
4-[(1Z)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl 4-methoxybenzoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 536.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 231.6±20.3 °C
Index of Refraction: 1.590
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 359.93
ACD/KOC (pH 5.5): 2351.51
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 359.93
ACD/KOC (pH 7.4): 2351.51
Polar Surface Area: 86 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 284.0±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    Subcooled liquid VP: 3.1E-007 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):  0.8905
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.899 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.982E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3675
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7434
   Biowin6 (MITI Non-Linear Model):   0.5718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3877
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  52.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8512 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.449 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2099
      Log Koc:  3.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.556E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.608  days   
  Kb Half-Life at pH 7:     176.082  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.518 (BCF = 329.7)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.344E+008  hours   (2.643E+007 days)
    Half-Life from Model Lake :  6.92E+009  hours   (2.884E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       5.1e-005        8.6          1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.83            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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