ChemSpider 2D Image | Heliomycin | C22H16O6

Heliomycin

  • Molecular FormulaC22H16O6
  • Average mass376.359 Da
  • Monoisotopic mass376.094696 Da
  • ChemSpider ID4445287

More details:

Featured data source
The Merck Index Online

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

20004-62-0 [RN]
2H-Benzo[cd]pyrene-2,6(1H)-dione, 3,5,7,10-tetrahydroxy-1,1,9-trimethyl- [ACD/Index Name]
3,5,7,10-Tetrahydroxy-1,1,9-trimethyl-2H-benzo[cd]pyren-2,6(1H)-dion [German] [ACD/IUPAC Name]
3,5,7,10-Tetrahydroxy-1,1,9-trimethyl-2H-benzo[cd]pyrene-2,6(1H)dione
3,5,7,10-Tetrahydroxy-1,1,9-trimethyl-2H-benzo[cd]pyrene-2,6(1H)-dione [ACD/IUPAC Name]
3,5,7,10-Tétrahydroxy-1,1,9-triméthyl-2H-benzo[cd]pyrène-2,6(1H)-dione [French] [ACD/IUPAC Name]
7N3A092A5X
Heliomycin [INN]
Resistomycin
UNII-7N3A092A5X
More...

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

3053 [DBID]
X 340 [DBID]
AIDS005874 [DBID]
AIDS-005874 [DBID]
BAS 00792883 [DBID]
BRN 2187224 [DBID]
C12080 [DBID]
ZINC04017533 [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: 765.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 430.6±29.4 °C
Index of Refraction: 1.806
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 1536.92
ACD/KOC (pH 5.5): 2656.64
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 6.30
Polar Surface Area: 115 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 88.9±3.0 dyne/cm
Molar Volume: 235.2±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-016  (Modified Grain method)
    Subcooled liquid VP: 1.52E-013 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):  0.03005
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.924E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.3639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3113
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7023
 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):  2.03E-011 Pa (1.52E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.5421 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.111 Min
   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    :  3063
      Log Koc:  3.486 

 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 = 2.623 (BCF = 420.2)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.643E+011  hours   (6.845E+009 days)
    Half-Life from Model Lake : 1.792E+012  hours   (7.467E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0228          0.964        1000       
   Water     7.8             900          1000       
   Soil      50.3            1.8e+003     1000       
   Sediment  41.9            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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