ChemSpider 2D Image | sinapic acid (S)-malate ester | C15H16O9

sinapic acid (S)-malate ester

  • Molecular FormulaC15H16O9
  • Average mass340.282 Da
  • Monoisotopic mass340.079437 Da
  • ChemSpider ID4444177

  • 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

(3S)-4-{4-[(E)-2-Carboxyvinyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoic acid [ACD/IUPAC Name]
(3S)-4-{4-[(E)-2-Carboxyvinyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide (3S)-4-{4-[(E)-2-carboxyvinyl]-2,6-diméthoxyphénoxy}-3-hydroxy-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2-hydroxy-, 1-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl] ester, (2S)- [ACD/Index Name]
sinapic acid (S)-malate ester
3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoic acid
sinapoyl (S)-malate
sinapoyl-(S)-malate

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

CHEBI:15596 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 564.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 208.1±23.6 °C
Index of Refraction: 1.599
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -2.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 236.2±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-013  (Modified Grain method)
    Subcooled liquid VP: 4.84E-011 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):  1.68e+005
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.294e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -16.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3277
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3603  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6406  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9858
   Biowin6 (MITI Non-Linear Model):   0.8498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2334
 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):  6.45E-009 Pa (4.84E-011 mm Hg)
  Log Koa (Koawin est  ): 15.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  465 
       Octanol/air (Koa) model:  2.02E+003 
   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 = 189.8020 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 192.4620 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.676 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.667 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): 1 (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 :  7.558E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.061  days   
  Kb Half-Life at pH 7:      10.614  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+015  hours   (5.364E+013 days)
    Half-Life from Model Lake : 1.404E+016  hours   (5.851E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.9e-007        1.29         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr

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