ChemSpider 2D Image | protosappanin A | C15H12O5

protosappanin A

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID113511

More details:






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

3,10,11-Trihydroxy-6H-dibenzo[b,d]oxocin-7(8H)-on [German] [ACD/IUPAC Name]
3,10,11-Trihydroxy-6H-dibenzo[b,d]oxocin-7(8H)-one [ACD/IUPAC Name]
3,10,11-Trihydroxy-6H-dibenzo[b,d]oxocin-7(8H)-one [French] [ACD/IUPAC Name]
6H-Dibenz(b,d)oxocin-7(8H)-one, 3,10,11-trihydroxy-
6H-Dibenz[b,d]oxocin-7(8H)-one, 3,10,11-trihydroxy- [ACD/Index Name]
protosappanin A
102036-28-2 [RN]
Sappanol B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 613.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 238.8±25.0 °C
Index of Refraction: 1.689
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.20
ACD/KOC (pH 5.5): 113.23
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 108.31
Polar Surface Area: 87 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 184.4±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.57E-009 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):  160.1
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2766.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.697E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -17.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1588
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4129
   Biowin6 (MITI Non-Linear Model):   0.2689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1454
 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):  3.43E-007 Pa (2.57E-009 mm Hg)
  Log Koa (Koawin est  ): 19.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75 
       Octanol/air (Koa) model:  7.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3936 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6399
      Log Koc:  3.806 

 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 = 0.666 (BCF = 4.631)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.008E+016  hours   (8.369E+014 days)
    Half-Life from Model Lake : 2.191E+017  hours   (9.129E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.32e-010       1.25         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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