ChemSpider 2D Image | resistoflavine | C22H16O7

resistoflavine

  • Molecular FormulaC22H16O7
  • Average mass392.358 Da
  • Monoisotopic mass392.089600 Da
  • ChemSpider ID171446

More details:






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

(-)-3,5,7,11b-tetrahydroxy-1,1,9-trimethyl-2H-benzo[cd]pyrene-2,6,10(1H,11bH)-trione
29706-96-5 [RN]
2H-Benzo[cd]pyrene-2,6,10(1H,11bH)-trione, 3,5,7,11b-tetrahydroxy-1,1,9-trimethyl- [ACD/Index Name]
3,5,7,11b-Tetrahydroxy-1,1,9-trimethyl-2H-benzo[cd]pyren-2,6,10(1H,11bH)-trion [German] [ACD/IUPAC Name]
3,5,7,11b-Tetrahydroxy-1,1,9-trimethyl-2H-benzo[cd]pyrene-2,6,10(1H,11bH)-trione [ACD/IUPAC Name]
3,5,7,11b-Tétrahydroxy-1,1,9-triméthyl-2H-benzo[cd]pyrène-2,6,10(1H,11bH)-trione [French] [ACD/IUPAC Name]
resistoflavine
(-)-3,5,7,11b-Tetrahydroxy-1,1,9-trimethyl-2H-benzo(cd)pyrene-2,6,10(1H,11bH)-trione
2,12,14,17-tetrahydroxy-4,9,9-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione
2H-Benzo(cd)pyrene-2,6,10(1H,11bH)-trione, 3,5,7,11b-tetrahydroxy-1,1,9-trimethyl-, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2491848 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 762.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 428.6±29.4 °C
Index of Refraction: 1.805
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 45.01
ACD/KOC (pH 5.5): 175.51
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 108.9±5.0 dyne/cm
Molar Volume: 227.6±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-017  (Modified Grain method)
    Subcooled liquid VP: 3.66E-014 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):  0.8144
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.951E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -17.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6155
   Biowin2 (Non-Linear Model)     :   0.0169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9347  (months      )
   Biowin4 (Primary Survey Model) :   2.9586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2909
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5612
 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):  4.88E-012 Pa (3.66E-014 mm Hg)
  Log Koa (Koawin est  ): 21.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E+005 
       Octanol/air (Koa) model:  1.67E+009 
   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 = 232.1718 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5648
      Log Koc:  3.752 

 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 = 1.708 (BCF = 51.06)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.949E+016  hours   (8.121E+014 days)
    Half-Life from Model Lake : 2.126E+017  hours   (8.86E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       1.23e-005       1.1          1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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