ChemSpider 2D Image | Pachyrrhizone | C20H14O7

Pachyrrhizone

  • Molecular FormulaC20H14O7
  • Average mass366.321 Da
  • Monoisotopic mass366.073944 Da
  • ChemSpider ID391136

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aS,13aS)-6a,13a-Dihydro-8-methoxy-1,3-dioxolo[6,7][1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one
(6aS,13aS)-8-Methoxy-6a,13a-dihydro[1,3]dioxolo[6,7]chromeno[3,4-b]furo[3,2-g]chromen-13(6H)-on [German] [ACD/IUPAC Name]
(6aS,13aS)-8-Methoxy-6a,13a-dihydro[1,3]dioxolo[6,7]chromeno[3,4-b]furo[3,2-g]chromen-13(6H)-one [ACD/IUPAC Name]
(6aS,13aS)-8-Méthoxy-6a,13a-dihydro[1,3]dioxolo[6,7]chroméno[3,4-b]furo[3,2-g]chromén-13(6H)-one [French] [ACD/IUPAC Name]
1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-8-methoxy-, (6aS,13aS)- [ACD/Index Name]
478-09-1 [RN]
Pachyrrhizone
42485-00-7 [RN]

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

AIDS154302 [DBID]
AIDS-154302 [DBID]
C10512 [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: 553.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.7±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 383.38
ACD/KOC (pH 5.5): 2460.19
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 383.38
ACD/KOC (pH 7.4): 2460.19
Polar Surface Area: 76 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 248.7±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-010  (Modified Grain method)
    Subcooled liquid VP: 5.12E-008 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):  91.06
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.153E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -12.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8144
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0489  (months      )
   Biowin4 (Primary Survey Model) :   3.5257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6031
   Biowin6 (MITI Non-Linear Model):   0.3024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0603
 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):  6.83E-006 Pa (5.12E-008 mm Hg)
  Log Koa (Koawin est  ): 13.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.5826 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.673 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6081
      Log Koc:  3.784 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.951E+011  hours   (1.646E+010 days)
    Half-Life from Model Lake :  4.31E+012  hours   (1.796E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.76e-007       0.956        1000       
   Water     46              1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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