ChemSpider 2D Image | (2S,5E)-2-Hydroxy-7-methoxy-4,7-dioxo-5-hepten-1-yl benzoate | C15H16O6

(2S,5E)-2-Hydroxy-7-methoxy-4,7-dioxo-5-hepten-1-yl benzoate

  • Molecular FormulaC15H16O6
  • Average mass292.284 Da
  • Monoisotopic mass292.094696 Da
  • ChemSpider ID4943149

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S,5E)-2-Hydroxy-7-methoxy-4,7-dioxo-5-hepten-1-yl benzoate [ACD/IUPAC Name]
(2S,5E)-2-Hydroxy-7-methoxy-4,7-dioxo-5-hepten-1-yl-benzoat [German] [ACD/IUPAC Name]
2-Heptenoic acid, 7-(benzoyloxy)-6-hydroxy-4-oxo-, methyl ester, (2E,6S)- [ACD/Index Name]
Benzoate de (2S,5E)-2-hydroxy-7-méthoxy-4,7-dioxo-5-heptén-1-yle [French] [ACD/IUPAC Name]
[(E,2S)-2-Hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate
135626-21-0 [RN]
2-Heptenoic acid, 7-(benzoyloxy)-6-hydroxy-4-oxo-, methyl ester, (S-(E))-
7-hydroxy-6-hydromelodienone
METHYL (2E,6S)-7-[(E)-BENZOYLOXY]-6-HYDROXY-4-OXOHEPT-2-ENOATE
Methyl (S-(E))-7-(benzoyloxy)-6-hydroxy-4-oxo-2-heptenoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 178.3±22.2 °C
Index of Refraction: 1.541
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.33
ACD/KOC (pH 5.5): 130.44
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.33
ACD/KOC (pH 7.4): 130.44
Polar Surface Area: 90 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 235.0±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  3200
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   8.68E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.428E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2504
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9932  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9961  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9110
   Biowin6 (MITI Non-Linear Model):   0.9050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3212
 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):  6.57E-005 Pa (4.93E-007 mm Hg)
  Log Koa (Koawin est  ): 14.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0253 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  56.4193 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.376 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.275 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.736E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.469  days   
  Kb Half-Life at pH 7:     214.693  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.323 (BCF = 0.475)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.153E+014  hours   (4.805E+012 days)
    Half-Life from Model Lake : 1.258E+015  hours   (5.242E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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-010        4.68         1000       
   Water     31.2            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 635 hr

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