ChemSpider 2D Image | Salvianolic acid D | C20H18O10

Salvianolic acid D

  • Molecular FormulaC20H18O10
  • Average mass418.351 Da
  • Monoisotopic mass418.089996 Da
  • ChemSpider ID9857888

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({(2E)-3-[2-(Carboxymethyl)-3,4-dihydroxyphenyl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid [ACD/IUPAC Name]
2-({(2E)-3-[2-(Carboxymethyl)-3,4-dihydroxyphenyl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
Acide 2-({(2E)-3-[2-(carboxyméthyl)-3,4-dihydroxyphényl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy- [ACD/Index Name]
Salvianolic acid D
142998-47-8 [RN]
2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid
BENZENEPROPANOIC ACID, A-[[(2E)-3-[2-(CARBOXYMETHYL)-3,4-DIHYDROXYPHENYL]-1-OXO-2-PROPEN-1-YL]OXY]-3,4-DIHYDROXY-,(AR)-
Salvianolic acid G
SALVIANOLICACID D

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

28R85321EY [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 786.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 280.2±26.4 °C
Index of Refraction: 1.717
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.98
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 91.1±3.0 dyne/cm
Molar Volume: 260.3±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-018  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  6014
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.25 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 :   2.25E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.428E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -30.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4405
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2199  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2659  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3219
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6707
 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):  7.09E-013 Pa (5.32E-015 mm Hg)
  Log Koa (Koawin est  ): 30.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E+006 
       Octanol/air (Koa) model:  1.22E+018 
   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 = 118.8423 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 121.5023 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.080 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.056 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    :  1.119E+005
      Log Koc:  5.049 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.579  years  
  Kb Half-Life at pH 7:      25.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.322E+028  hours   (2.218E+027 days)
    Half-Life from Model Lake : 5.806E+029  hours   (2.419E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.85e-016       2            1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

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