ChemSpider 2D Image | Protosappanin C | C16H14O6

Protosappanin C

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID10273237

More details:






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

3,7,10,11-Tetrahydroxy-7,8-dihydro-6H-dibenzo[b,d]oxocin-7-carbaldehyd [German] [ACD/IUPAC Name]
3,7,10,11-Tetrahydroxy-7,8-dihydro-6H-dibenzo[b,d]oxocine-7-carbaldehyde [ACD/IUPAC Name]
3,7,10,11-Tétrahydroxy-7,8-dihydro-6H-dibenzo[b,d]oxocine-7-carbaldéhyde [French] [ACD/IUPAC Name]
6H-Dibenz[b,d]oxocin-7-carboxaldehyde, 7,8-dihydro-3,7,10,11-tetrahydroxy- [ACD/Index Name]
Protosappanin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 645.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 246.1±25.0 °C
Index of Refraction: 1.763
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.43
ACD/KOC (pH 5.5): 116.88
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.25
ACD/KOC (pH 7.4): 112.91
Polar Surface Area: 107 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 88.6±3.0 dyne/cm
Molar Volume: 189.9±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-013  (Modified Grain method)
    Subcooled liquid VP: 8.61E-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):  2607
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -18.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2383
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6849
   Biowin6 (MITI Non-Linear Model):   0.6088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3257
 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):  1.15E-008 Pa (8.61E-011 mm Hg)
  Log Koa (Koawin est  ): 19.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  261 
       Octanol/air (Koa) model:  1.32E+007 
   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 = 290.5589 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.504 Min
   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    :  629.8
      Log Koc:  2.799 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.976E+017  hours   (1.657E+016 days)
    Half-Life from Model Lake : 4.338E+018  hours   (1.807E+017 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       5.05e-010       0.883        1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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