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Search term: 142167 (Found by CSID)
ChemSpider 2D Image | Fukiic acid | C11H12O8

Fukiic acid

  • Molecular FormulaC11H12O8
  • Average mass272.208 Da
  • Monoisotopic mass272.053223 Da
  • ChemSpider ID142167

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2-(3,4-Dihydroxybenzyl)-2,3-dihydroxybernsteinsäure [German] [ACD/IUPAC Name]
(2R,3S)-2-(3,4-Dihydroxybenzyl)-2,3-dihydroxysuccinic acid [ACD/IUPAC Name]
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid
35388-56-8 [RN]
Acide (2R,3S)-2-(3,4-dihydroxybenzyl)-2,3-dihydroxysuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxy-, (2R,3S)- [ACD/Index Name]
Fukiic acid
2-[(3,4-Dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid, 9CI
3,4-Dihydroxybenzyltartaric acid
Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2,3-dihydroxy-, (2R,3S)-

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

97F6DHV594 [DBID]
UNII:97F6DHV594 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 577.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 317.3±26.6 °C
Index of Refraction: 1.705
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -5.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 115.6±3.0 dyne/cm
Molar Volume: 153.3±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1.852e+005
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.467E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -17.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0244
   Biowin2 (Non-Linear Model)     :   0.9019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3126  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5401
   Biowin6 (MITI Non-Linear Model):   0.3664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5957
 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):  3.52E-009 Pa (2.64E-011 mm Hg)
  Log Koa (Koawin est  ): 17.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  852 
       Octanol/air (Koa) model:  3.5E+004 
   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 =  81.5119 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.314E+015  hours   (2.631E+014 days)
    Half-Life from Model Lake : 6.888E+016  hours   (2.87E+015 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       2.59e-007       3.15         1000       
   Water     34.1            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 389 hr

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