ChemSpider 2D Image | 2-Deoxy-3,4-bis-O-[3-(4-hydroxyphenyl)propanoyl]-L-threo-pentaric acid | C23H20O10

2-Deoxy-3,4-bis-O-[3-(4-hydroxyphenyl)propanoyl]-L-threo-pentaric acid

  • Molecular FormulaC23H20O10
  • Average mass456.399 Da
  • Monoisotopic mass456.105652 Da
  • ChemSpider ID9844429

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-L-threo-pentaric acid [ACD/IUPAC Name]
2-Deoxy-3,4-bis-O-[3-(4-hydroxyphenyl)propanoyl]-L-threo-pentaric acid [ACD/IUPAC Name]
2-Desoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-L-threo-pentarsäure [German] [ACD/IUPAC Name]
Acide 2-désoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-L-thréo-pentarique [French] [ACD/IUPAC Name]
L-threo-Pentaric acid, 2-deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
(2R,3S)-2,3-bis({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})pentanedioic acid
fr258900

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

Density: 1.5±0.1 g/cm3
Boiling Point: 756.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 262.3±26.4 °C
Index of Refraction: 1.673
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.58
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 308.6±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-017  (Modified Grain method)
    Subcooled liquid VP: 4.1E-014 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):  472.4
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1395.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.581E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -25.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2556
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3130  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4977  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5711
   Biowin6 (MITI Non-Linear Model):   0.2303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3515
 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):  5.47E-012 Pa (4.1E-014 mm Hg)
  Log Koa (Koawin est  ): 26.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+005 
       Octanol/air (Koa) model:  1.65E+014 
   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 = 111.8868 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 117.2068 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.095 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 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    :  3.691E+004
      Log Koc:  4.567 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.703E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.290  years  
  Kb Half-Life at pH 7:      12.896  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.189E+023  hours   (2.995E+022 days)
    Half-Life from Model Lake : 7.842E+024  hours   (3.268E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.37e-012       1.95         1000       
   Water     25.4            208          1000       
   Soil      74.5            416          1000       
   Sediment  0.0624          1.87e+003    0          
     Persistence Time: 427 hr

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