ChemSpider 2D Image | Confusarin | C17H16O5

Confusarin

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID10155793

More details:






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

1,5,6-Trimethoxy-2,7-phenanthrendiol [German] [ACD/IUPAC Name]
1,5,6-Trimethoxy-2,7-phenanthrenediol [ACD/IUPAC Name]
1,5,6-Triméthoxy-2,7-phénanthrènediol [French] [ACD/IUPAC Name]
1,5,6-trimethoxyphenanthrene-2,7-diol
2,7-Phenanthrenediol, 1,5,6-trimethoxy- [ACD/Index Name]
Confusarin [Wiki]
108909-02-0 [RN]
2,7-PHENANTHRENEDIOL,1,5,6-TRIMETHOXY-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 528.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 273.6±28.7 °C
Index of Refraction: 1.681
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.55
ACD/KOC (pH 5.5): 868.72
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.80
ACD/KOC (pH 7.4): 851.72
Polar Surface Area: 68 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 226.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-011  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  5.73
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-016  atm-m3/mole
   Group Method:   2.08E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -14.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2319
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5752
   Biowin6 (MITI Non-Linear Model):   0.3682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8157
 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):  6.24E-007 Pa (4.68E-009 mm Hg)
  Log Koa (Koawin est  ): 16.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81 
       Octanol/air (Koa) model:  2.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7688 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.603E+004
      Log Koc:  4.982 

 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 = 1.301 (BCF = 19.99)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.878E+009  hours   (2.032E+008 days)
    Half-Life from Model Lake : 5.321E+010  hours   (2.217E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000418        1.27         1000       
   Water     15.2            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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