ChemSpider 2D Image | [4-(3,4-Dihydro[1]benzofuro[3,2-c]pyridin-2(1H)-ylmethyl)phenyl](4-fluorophenyl)methanone | C25H20FNO2

[4-(3,4-Dihydro[1]benzofuro[3,2-c]pyridin-2(1H)-ylmethyl)phenyl](4-fluorophenyl)methanone

  • Molecular FormulaC25H20FNO2
  • Average mass385.430 Da
  • Monoisotopic mass385.147797 Da
  • ChemSpider ID8018811

More details:

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

[4-(3,4-Dihydro[1]benzofuro[3,2-c]pyridin-2(1H)-ylmethyl)phenyl](4-fluorophenyl)methanone [ACD/IUPAC Name]
[4-(3,4-Dihydro[1]benzofuro[3,2-c]pyridin-2(1H)-ylméthyl)phényl](4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
[4-(3,4-Dihydro[1]benzofuro[3,2-c]pyridin-2(1H)-ylmethyl)phenyl](4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-[(3,4-dihydrobenzofuro[3,2-c]pyridin-2(1H)-yl)methyl]phenyl](4-fluorophenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 532.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.0±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 289.79
ACD/KOC (pH 5.5): 994.35
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3045.04
ACD/KOC (pH 7.4): 10448.43
Polar Surface Area: 33 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 304.9±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.4364
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -9.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3897
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5883  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4330
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0323
 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):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 15.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  780 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.7679 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.447E+006
      Log Koc:  6.537 

 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 = 2.918 (BCF = 827.5)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.42E+008  hours   (1.008E+007 days)
    Half-Life from Model Lake :  2.64E+009  hours   (1.1E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000288        1.2          1000       
   Water     1.5             4.32e+003    1000       
   Soil      63.8            8.64e+003    1000       
   Sediment  34.7            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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