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Search term: MF = 'C_{23}H_{24}FNO_{3}'
ChemSpider 2D Image | 9-(4-Fluorophenyl)-6,7-dimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-1(2H)-acridinone | C23H24FNO3

9-(4-Fluorophenyl)-6,7-dimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-1(2H)-acridinone

  • Molecular FormulaC23H24FNO3
  • Average mass381.440 Da
  • Monoisotopic mass381.174011 Da
  • ChemSpider ID2410355

More details:

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

1(2H)-Acridinone, 9-(4-fluorophenyl)-3,4,9,10-tetrahydro-6,7-dimethoxy-3,3-dimethyl- [ACD/Index Name]
9-(4-Fluorophenyl)-6,7-dimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-1(2H)-acridinone [ACD/IUPAC Name]
9-(4-Fluorophényl)-6,7-diméthoxy-3,3-diméthyl-3,4,9,10-tétrahydro-1(2H)-acridinone [French] [ACD/IUPAC Name]
9-(4-Fluorphenyl)-6,7-dimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-1(2H)-acridinon [German] [ACD/IUPAC Name]
9-(4-fluorophenyl)-6,7-dimethoxy-3,3-dimethyl-2,3,4,9,10-pentahydroacridin-1-one
9-(4-Fluoro-phenyl)-6,7-dimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-2H-acridin-1-one
9-(4-fluorophenyl)-6,7-dimethoxy-3,3-dimethyl-3,4,9,10-tetrahydroacridin-1(2H)-one

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

A3364/0142847 [DBID]
BAS 09589293 [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: 484.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.9±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1546.22
ACD/KOC (pH 5.5): 6675.35
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1546.28
ACD/KOC (pH 7.4): 6675.61
Polar Surface Area: 48 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 306.0±5.0 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-010  (Modified Grain method)
    Subcooled liquid VP: 7.69E-008 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):  0.735
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052234 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.665E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -10.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3364
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3886  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0935
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0241
 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):  1.03E-005 Pa (7.69E-008 mm Hg)
  Log Koa (Koawin est  ): 14.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.3442 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.023 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.876E+004
      Log Koc:  4.273 

 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 = 2.667 (BCF = 464.4)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+009  hours   (5.021E+007 days)
    Half-Life from Model Lake : 1.314E+010  hours   (5.477E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       2.53e-005       0.768        1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.11            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

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