ChemSpider 2D Image | 6-Fluoro-7,12-dimethyl-1,2,3,4-tetrahydrotetraphene | C20H19F

6-Fluoro-7,12-dimethyl-1,2,3,4-tetrahydrotetraphene

  • Molecular FormulaC20H19F
  • Average mass278.363 Da
  • Monoisotopic mass278.147064 Da
  • ChemSpider ID114027

More details:

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

6-Fluor-7,12-dimethyl-1,2,3,4-tetrahydrotetraphen [German] [ACD/IUPAC Name]
6-Fluoro-7,12-dimethyl-1,2,3,4-tetrahydrotetraphene [ACD/IUPAC Name]
6-Fluoro-7,12-diméthyl-1,2,3,4-tétrahydrotétraphène [French] [ACD/IUPAC Name]
Benz[a]anthracene, 6-fluoro-1,2,3,4-tetrahydro-7,12-dimethyl- [ACD/Index Name]
1,2,3,4-Tetrahydro-7,12-dimethyl-6-fluorobenz(a)anthracene
104761-44-6 [RN]
6-Fluoro-(1,2,3,4-tetrahydro-7,12-dimethylbenz(a)anthracene)
6-FLUORO-(1,2,3,4-TETRAHYDRO-7,12-DIMETHYLBENZO[A]ANTHRACENE)
Benz(a)anthracene, 1,2,3,4-tetrahydro-7,12-dimethyl-6-fluoro-

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

BRN 5571619 [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: 447.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 214.1±12.9 °C
Index of Refraction: 1.653
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 64104.23
ACD/KOC (pH 5.5): 96017.49
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 64104.23
ACD/KOC (pH 7.4): 96017.49
Polar Surface Area: 0 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 241.3±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.002751
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -2.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0314
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9503  (months      )
   Biowin4 (Primary Survey Model) :   3.2525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0259
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8664
 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):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (Koawin est  ): 9.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.0004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  0.031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1852 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.02E+005
      Log Koc:  5.955 

 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 = 4.402 (BCF = 2.524e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         17  hours
    Half-Life from Model Lake :      325.6  hours   (13.57 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0309          2.82         1000       
   Water     1.8             1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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