ChemSpider 2D Image | 3-Methylfluoranthene | C17H12

3-Methylfluoranthene

  • Molecular FormulaC17H12
  • Average mass216.277 Da
  • Monoisotopic mass216.093903 Da
  • ChemSpider ID14808

More details:

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

1706-01-0 [RN]
3-Methylfluoranthen [German] [ACD/IUPAC Name]
3-Methylfluoranthene [ACD/IUPAC Name]
3-Méthylfluoranthène [French] [ACD/IUPAC Name]
Fluoranthene, 3-methyl- [ACD/Index Name]
3-METHYLFLUORANTHENE[3H]
4-05-00-02474 [Beilstein]
4-METHYLFLUORANTHENE
C19455
Fluoranthene, 3-methyl
More...

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

BRN 1868439 [DBID]
CCRIS 6933 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 387.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 61.2±0.8 kJ/mol
Flash Point: 178.9±12.8 °C
Index of Refraction: 1.816
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7658.61
ACD/KOC (pH 5.5): 20982.88
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7658.61
ACD/KOC (pH 7.4): 20982.88
Polar Surface Area: 0 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 178.3±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000326 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):  1.534
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-005 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)         :   0.6446
   Biowin2 (Non-Linear Model)     :   0.4844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1329
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0072
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1476
     BioHC Half-Life (days)     :  14.0460

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0435 Pa (0.000326 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00249 
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 386.6747 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.916 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.985001 E-17 cm3/molecule-sec
      Half-Life =     0.076 Days (at 7E11 mol/cm3)
      Half-Life =      1.835 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00399 (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 = 3.241 (BCF = 1741)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      87.45  hours   (3.644 days)
    Half-Life from Model Lake :       1077  hours   (44.89 days)

 Removal In Wastewater Treatment:
    Total removal:              81.19  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.41  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0165          0.488        1000       
   Water     10.4            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  30.8            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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