ChemSpider 2D Image | PD116740 | C20H16O7

PD116740

  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID391906

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,6R)-1,5,6-Trihydroxy-3-(hydroxymethyl)-8-methoxy-5,6-dihydro-7,12-tetraphendion [German] [ACD/IUPAC Name]
(5R,6R)-1,5,6-Trihydroxy-3-(hydroxymethyl)-8-methoxy-5,6-dihydro-7,12-tetraphenedione [ACD/IUPAC Name]
(5R,6R)-1,5,6-Trihydroxy-3-(hydroxyméthyl)-8-méthoxy-5,6-dihydro-7,12-tétraphènedione [French] [ACD/IUPAC Name]
Benz[a]anthracene-7,12-dione, 5,6-dihydro-1,5,6-trihydroxy-3-(hydroxymethyl)-8-methoxy-, (5R,6R)- [ACD/Index Name]
PD116740
(5R,6R)-1,5,6-Trihydroxy-3-(hydroxymethyl)-8-methoxy-5,6-dihydrobenzo[a]anthracene-7,12-dione

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

C12401 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 731.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 268.1±26.4 °C
Index of Refraction: 1.753
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.04
ACD/KOC (pH 5.5): 317.99
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 15.40
ACD/KOC (pH 7.4): 222.12
Polar Surface Area: 124 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 96.5±5.0 dyne/cm
Molar Volume: 224.9±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-017  (Modified Grain method)
    Subcooled liquid VP: 7.35E-015 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):  7980
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36657 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -21.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3098
   Biowin2 (Non-Linear Model)     :   0.9672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8184  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5832
   Biowin6 (MITI Non-Linear Model):   0.2711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2178
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.8E-013 Pa (7.35E-015 mm Hg)
  Log Koa (Koawin est  ): 21.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+006 
       Octanol/air (Koa) model:  7.08E+008 
   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 = 227.8138 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  20.21
      Log Koc:  1.306 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.039E+019  hours   (2.1E+018 days)
    Half-Life from Model Lake : 5.497E+020  hours   (2.29E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.12e-007       0.723        1000       
   Water     37.7            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr

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