ChemSpider 2D Image | Dihydroqinghaosu Hemisuccinate | C19H28O8

Dihydroqinghaosu Hemisuccinate

  • Molecular FormulaC19H28O8
  • Average mass384.421 Da
  • Monoisotopic mass384.178406 Da
  • ChemSpider ID16735675

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

[3R-(3a,5ab,6b,8ab,9a,10b,12b,12aR*)]-Butanedioic Acid Mono(decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl) Ester
3-({[(4S,5R,8S,9R,10R,12R,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]carbonyl}oxy)propanoic acid [ACD/IUPAC Name]
3-({[(4S,5R,8S,9R,10R,12R,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]carbonyl}oxy)propansäure [German] [ACD/IUPAC Name]
3-({[(5aS,6R,8aS,9R,10R,12R)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]carbonyl}oxy)propanoic acid
3-({[(5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]carbonyl}oxy)propanoic acid
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-carboxylic acid, decahydro-3,6,9-trimethyl-, 2-carboxyethyl ester, (5aS,6R,8aS,9R,10R,12R)- [ACD/Index Name]
3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-carboxylic acid, decahydro-3,6,9-trimethyl-, 2-carboxyethyl ester, (5aS,6R,8aS,9R,10R,12R,12aR)-
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-carboxylic acid, decahydro-3,6,9-trimethyl-, 2-carboxyethyl ester, (5aS,6R,8aS,9R,10R,12R,12aS)- [ACD/Index Name]
82864-68-4 [RN]
Acide 3-({[(4S,5R,8S,9R,10R,12R,13S)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]carbonyl}oxy)propanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SM 804 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 502.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.4±6.0 kJ/mol
Flash Point: 173.5±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 25.41
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 292.2±5.0 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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.05E-007 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):  28.3
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.788E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -11.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2517
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4822
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4183
 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):  2.73E-005 Pa (2.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6263 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.49
      Log Koc:  1.823 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.099E-004  L/mol-sec
  Kb Half-Life at pH 8:     199.890  years  
  Kb Half-Life at pH 7:    1998.904  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.256E+010  hours   (1.357E+009 days)
    Half-Life from Model Lake : 3.552E+011  hours   (1.48E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.8e-006        6.65         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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