ChemSpider 2D Image | 7-(Hydroxymethyl)-10-methoxy-7,8-dihydro-6H-dibenzo[b,d]oxocine-3,7,11-triol | C17H18O6

7-(Hydroxymethyl)-10-methoxy-7,8-dihydro-6H-dibenzo[b,d]oxocine-3,7,11-triol

  • Molecular FormulaC17H18O6
  • Average mass318.321 Da
  • Monoisotopic mass318.110352 Da
  • ChemSpider ID4477992

More details:






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

6H-Dibenz[b,d]oxocin-3,7,11-triol, 7,8-dihydro-7-(hydroxymethyl)-10-methoxy- [ACD/Index Name]
7-(Hydroxymethyl)-10-methoxy-7,8-dihydro-6H-dibenzo[b,d]oxocin-3,7,11-triol [German] [ACD/IUPAC Name]
7-(Hydroxymethyl)-10-methoxy-7,8-dihydro-6H-dibenzo[b,d]oxocine-3,7,11-triol [ACD/IUPAC Name]
7-(Hydroxyméthyl)-10-méthoxy-7,8-dihydro-6H-dibenzo[b,d]oxocine-3,7,11-triol [French] [ACD/IUPAC Name]
10-O-Methyl protosappanin B
10-O-Methylprotosappanin B
111830-77-4 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 326.8±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.98
ACD/KOC (pH 5.5): 193.43
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.71
ACD/KOC (pH 7.4): 188.65
Polar Surface Area: 99 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 227.4±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-013  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  152.4
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-020  atm-m3/mole
   Group Method:   1.54E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.057E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -18.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1209
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5677
   Biowin6 (MITI Non-Linear Model):   0.3829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3796
 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):  2.91E-009 Pa (2.18E-011 mm Hg)
  Log Koa (Koawin est  ): 19.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  1.03E+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 = 239.0111 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   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    :  132.7
      Log Koc:  2.123 

 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 = -0.206 (BCF = 0.6217)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.803E+016  hours   (2.418E+015 days)
    Half-Life from Model Lake : 6.331E+017  hours   (2.638E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.22e-008       1.07         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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