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Search term: MF = 'C_{17}H_{12}'

ChemSpider 2D Image | 6-Methylaceanthrylene | C17H12

6-Methylaceanthrylene

  • Molecular FormulaC17H12
  • Average mass216.277 Da
  • Monoisotopic mass216.093903 Da
  • ChemSpider ID2291544

More details:






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

6-Methylaceanthrylen [German] [ACD/IUPAC Name]
6-Methylaceanthrylene [ACD/IUPAC Name]
6-Méthylacéanthrylène [French] [ACD/IUPAC Name]
Aceanthrylene, 6-methyl- [ACD/Index Name]
170653-86-8 [RN]
ACEANTHRYLENE,6-METHYL-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 64.6±0.8 kJ/mol
Flash Point: 197.3±14.5 °C
Index of Refraction: 1.766
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6972.95
ACD/KOC (pH 5.5): 19620.45
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6972.95
ACD/KOC (pH 7.4): 19620.45
Polar Surface Area: 0 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 178.6±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-006  (Modified Grain method)
    Subcooled liquid VP: 4.68E-005 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):  0.04104
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-006  atm-m3/mole
   Group Method:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -3.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6992
   Biowin2 (Non-Linear Model)     :   0.6259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1801
   Biowin6 (MITI Non-Linear Model):   0.0750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3507
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4324
     BioHC Half-Life (days)     : 270.6314

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00624 Pa (4.68E-005 mm Hg)
  Log Koa (Koawin est  ): 9.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.000465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  0.0358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7845 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.171E+005
      Log Koc:  5.069 

 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 = 3.658 (BCF = 4548)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      756.8  hours   (31.53 days)
    Half-Life from Model Lake :       8379  hours   (349.1 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.0167          0.723        1000       
   Water     6.04            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  51.8            8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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