ChemSpider 2D Image | (5-Fluoro-12-methyl-7-tetraphenyl)methyl acetate | C22H17FO2

(5-Fluoro-12-methyl-7-tetraphenyl)methyl acetate

  • Molecular FormulaC22H17FO2
  • Average mass332.368 Da
  • Monoisotopic mass332.121246 Da
  • ChemSpider ID114222

More details:

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

(5-Fluor-12-methyl-7-tetraphenyl)methyl-acetat [German] [ACD/IUPAC Name]
(5-Fluoro-12-methyl-7-tetraphenyl)methyl acetate [ACD/IUPAC Name]
(5-Fluoro-12-methylbenzo[a]anthracen-7-yl)methyl acetate
5-Fluoro-7-hydroxymethyl-12-methylbenz(a)anthracene acetate
Acétate de (5-fluoro-12-méthyl-7-tétraphényl)méthyle [French] [ACD/IUPAC Name]
Benz(a)anthracene-7-methanol, 5-fluoro-12-methyl-, acetate
Benz[a]anthracene-7-methanol, 5-fluoro-12-methyl-, acetate [ACD/Index Name]
(5-FLUORO-12-METHYLTETRAPHEN-7-YL)METHYL ACETATE
5-Fluoro-7-hydroxymethyl 12-methylbenzanthracene acetate
67639-46-7 [RN]

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

AIDS131315 [DBID]
AIDS-131315 [DBID]
NCI60_006899 [DBID]
NCIMech_000568 [DBID]
NSC623135 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 255.7±20.8 °C
Index of Refraction: 1.683
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27056.79
ACD/KOC (pH 5.5): 51785.50
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27056.79
ACD/KOC (pH 7.4): 51785.50
Polar Surface Area: 26 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 265.1±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-007 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):  0.002288
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-008  atm-m3/mole
   Group Method:   1.51E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.327E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -6.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6491
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1446
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3096
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 12.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.8678 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.435E+005
      Log Koc:  5.735 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.195 (BCF = 1.565e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.069E+005  hours   (2.945E+004 days)
    Half-Life from Model Lake : 7.712E+006  hours   (3.213E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.00551         2.5          1000       
   Water     1.01            4.32e+003    1000       
   Soil      50.3            8.64e+003    1000       
   Sediment  48.7            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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