ChemSpider 2D Image | 4,13-(epoxyoctanooxy)hexahelicene | C34H30O2

4,13-(epoxyoctanooxy)hexahelicene

  • Molecular FormulaC34H30O2
  • Average mass470.601 Da
  • Monoisotopic mass470.224579 Da
  • ChemSpider ID555605

More details:

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

4,13-(epoxyoctanooxy)hexahelicene
6,15-Dioxaheptacyclo[18.13.3.05,33.016,21.024,36.027,35.030,34]hexatriaconta-1(33),2,4,16,18,20,22,24(36),25,27(35),28,30(34),31-tridecaen [German] [ACD/IUPAC Name]
6,15-Dioxaheptacyclo[18.13.3.05,33.016,21.024,36.027,35.030,34]hexatriaconta-1(33),2,4,16,18,20,22,24(36),25,27(35),28,30(34),31-tridecaene [ACD/IUPAC Name]
6,15-Dioxaheptacyclo[18.13.3.05,33.016,21.024,36.027,35.030,34]hexatriaconta-1(33),2,4,16,18,20,22,24(36),25,27(35),28,30(34),31-tridécaène [French] [ACD/IUPAC Name]
9,16-(Epoxyoctanooxy)benzo[c]naphtho[1,2-g]phenanthrene [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 721.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 360.7±17.8 °C
Index of Refraction: 1.707
Molar Refractivity: 153.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 11.23
ACD/LogD (pH 5.5): 9.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4728975.00
ACD/LogD (pH 7.4): 9.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4728975.00
Polar Surface Area: 18 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 395.4±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) =  10.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-016  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  4.472e-008
       log Kow used: 10.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7062e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-010  atm-m3/mole
   Group Method:   4.66E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.984E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.87  (KowWin est)
  Log Kaw used:  -7.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1300
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2436  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6208  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0246
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1040
 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):  9.71E-011 Pa (7.28E-013 mm Hg)
  Log Koa (Koawin est  ): 18.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+004 
       Octanol/air (Koa) model:  1.1E+006 
   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 = 227.7095 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.004E+008
      Log Koc:  8.845 

 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: 10.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.726E+005  hours   (1.136E+004 days)
    Half-Life from Model Lake : 2.974E+006  hours   (1.239E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00471         1.13         1000       
   Water     0.741           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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