ChemSpider 2D Image | 4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-N-(4-fluorobenzyl)benzamide | C24H22FNO2

4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-N-(4-fluorobenzyl)benzamide

  • Molecular FormulaC24H22FNO2
  • Average mass375.435 Da
  • Monoisotopic mass375.163452 Da
  • ChemSpider ID861865

More details:

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

4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-N-(4-fluorbenzyl)benzamid [German] [ACD/IUPAC Name]
4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-N-(4-fluorobenzyl)benzamide [ACD/IUPAC Name]
4-[(2,3-Dihydro-1H-indén-5-yloxy)méthyl]-N-(4-fluorobenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]-N-[(4-fluorophenyl)methyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.1±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3117.71
ACD/KOC (pH 5.5): 11027.62
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3117.71
ACD/KOC (pH 7.4): 11027.62
Polar Surface Area: 38 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 308.5±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.48E-009 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):  0.09857
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -8.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3784
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8997  (months      )
   Biowin4 (Primary Survey Model) :   3.5152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2272
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3478
 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):  5.97E-007 Pa (4.48E-009 mm Hg)
  Log Koa (Koawin est  ): 14.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.7265 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.239 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.22E+005
      Log Koc:  5.086 

 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 = 3.487 (BCF = 3068)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.515E+007  hours   (1.048E+006 days)
    Half-Life from Model Lake : 2.744E+008  hours   (1.143E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00865         0.659        1000       
   Water     5.49            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  41.9            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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