ChemSpider 2D Image | Cimicifugic acid F | C21H20O10

Cimicifugic acid F

  • Molecular FormulaC21H20O10
  • Average mass432.378 Da
  • Monoisotopic mass432.105652 Da
  • ChemSpider ID4952797

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2-Hydroxy-2-(4-hydroxybenzyl)-3-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]oxy}bernsteinsäure [German] [ACD/IUPAC Name]
(2R,3S)-2-Hydroxy-2-(4-hydroxybenzyl)-3-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]oxy}succinic acid [ACD/IUPAC Name]
220618-91-7 [RN]
Acide (2R,3S)-2-hydroxy-2-(4-hydroxybenzyl)-3-{[(2E)-3-(3-hydroxy-4-méthoxyphényl)-2-propenoyl]oxy}succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-hydroxy-3-[[(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2-[(4-hydroxyphenyl)methyl]-, (2R,3S)- [ACD/Index Name]
Cimicifugic acid F
(2R,3S)-2-Hydroxy-3-[[(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid
BUTANEDIOIC ACID 2-HYDROXY-3-(((2E)-3-(3-HYDROXY-4-METHOXYPHENYL)-1-OXO-2-ALLYL)OXY)-2-((4-HYDROXYPHENYL)METHYL)-,(2R,3S)-
Butanedioic acid, 2-hydroxy-3-(((2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-

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

5586G4WLE3 [DBID]
UNII:5586G4WLE3 [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: 725.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 255.0±26.4 °C
Index of Refraction: 1.671
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.89
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 77.3±3.0 dyne/cm
Molar Volume: 285.2±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-018  (Modified Grain method)
    Subcooled liquid VP: 5.95E-015 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):  1281
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76066 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 :   2.30E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.037E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -24.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0955
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8807  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4871
   Biowin6 (MITI Non-Linear Model):   0.1359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2044
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.93E-013 Pa (5.95E-015 mm Hg)
  Log Koa (Koawin est  ): 25.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+006 
       Octanol/air (Koa) model:  2.33E+013 
   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 = 102.1315 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 104.7915 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.257 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.225 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    :  1392
      Log Koc:  3.144 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.630E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.501  years  
  Kb Half-Life at pH 7:     835.011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.293E+022  hours   (2.206E+021 days)
    Half-Life from Model Lake : 5.774E+023  hours   (2.406E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.33e-010       2.29         1000       
   Water     23.4            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 704 hr

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