ChemSpider 2D Image | Petasiphenone | C17H14O7

Petasiphenone

  • Molecular FormulaC17H14O7
  • Average mass330.289 Da
  • Monoisotopic mass330.073944 Da
  • ChemSpider ID17226431

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dihydroxyphényl)acrylate de 2-(3,4-dihydroxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
162616-81-1 [RN]
2-(3,4-Dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)-2-propenoate
2-(3,4-Dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-2-oxoethyl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)-2-oxoethyl ester, (2E)- [ACD/Index Name]
Petasiphenone
2-(3,4-dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
3,4-Dihydroxyphenacyl caffeate

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

80JLG0ZRHZ [DBID]
UNII:80JLG0ZRHZ [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 669.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 249.6±25.0 °C
Index of Refraction: 1.707
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.43
ACD/KOC (pH 5.5): 390.10
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 13.68
ACD/KOC (pH 7.4): 181.31
Polar Surface Area: 124 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 220.0±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-010 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):  2509
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2797.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-025  atm-m3/mole
   Group Method:   1.20E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -22.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2346
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8125  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5590
   Biowin6 (MITI Non-Linear Model):   0.3615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2453
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 24.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  2.5E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9064 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.5664 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.008 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.928 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.285E+004
      Log Koc:  4.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.873E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.833  days   
  Kb Half-Life at pH 7:       1.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.556 (BCF = 0.2777)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.323E+021  hours   (9.68E+019 days)
    Half-Life from Model Lake : 2.534E+022  hours   (1.056E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.87e-014       3.48         1000       
   Water     31.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 630 hr

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