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Search term: MF = 'C_{18}H_{20}FNO'
ChemSpider 2D Image | 3-Fluoro-N-(3-methyl-1-phenylbutyl)benzamide | C18H20FNO

3-Fluoro-N-(3-methyl-1-phenylbutyl)benzamide

  • Molecular FormulaC18H20FNO
  • Average mass285.356 Da
  • Monoisotopic mass285.152893 Da
  • ChemSpider ID2214867

More details:

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

3-Fluor-N-(3-methyl-1-phenylbutyl)benzamid [German] [ACD/IUPAC Name]
3-Fluoro-N-(3-methyl-1-phenylbutyl)benzamide [ACD/IUPAC Name]
3-Fluoro-N-(3-méthyl-1-phénylbutyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-fluoro-N-(3-methyl-1-phenylbutyl)- [ACD/Index Name]
3-Fluoro-N-[(1S)-3-methyl-1-phenylbutyl]benzamide [ACD/IUPAC Name]
667895-51-4 [RN]
AC1MGUBW
AGN-PC-0JX0KE
AKOS001460432
MCULE-3152383311
More...

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

AP-518/41793432 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 421.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.0±26.8 °C
    Index of Refraction: 1.546
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 657.28
    ACD/KOC (pH 5.5): 3618.67
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 657.28
    ACD/KOC (pH 7.4): 3618.67
    Polar Surface Area: 29 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 261.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 2.73E-006 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):  0.9206
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.690E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -7.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1399
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1294  (months      )
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0710
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6384
 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):  0.000364 Pa (2.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00824 
       Octanol/air (Koa) model:  0.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0727 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.442E+004
      Log Koc:  4.648 

 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 = 3.096 (BCF = 1247)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.965E+005  hours   (2.902E+004 days)
    Half-Life from Model Lake : 7.598E+006  hours   (3.166E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0074          10.2         1000       
   Water     6.53            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


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