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Search term: MF = 'C_{18}H_{20}FNO'
ChemSpider 2D Image | N-(4-Fluorobenzyl)-4-(2-methyl-2-propanyl)benzamide | C18H20FNO

N-(4-Fluorobenzyl)-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC18H20FNO
  • Average mass285.356 Da
  • Monoisotopic mass285.152893 Da
  • ChemSpider ID712471

More details:

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

Benzamide, 4-(1,1-dimethylethyl)-N-[(4-fluorophenyl)methyl]- [ACD/Index Name]
N-(4-Fluorbenzyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-[(4-fluorophenyl)methyl]carboxamide
4-(1,1-dimethylethyl)-N-[(4-fluorophenyl)methyl]benzamide
4-tert-butyl-N-(4-fluorobenzyl)benzamide
4-tert-Butyl-N-(4-fluoro-benzyl)-benzamide
4-TERT-BUTYL-N-[(4-FLUOROPHENYL)METHYL]BENZAMIDE

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

AG-690/10414050 [DBID]
BAS 01206585 [DBID]
ZINC00327364 [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: 437.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.1±26.8 °C
Index of Refraction: 1.546
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1509.32
ACD/KOC (pH 5.5): 6561.01
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1509.32
ACD/KOC (pH 7.4): 6561.01
Polar Surface Area: 29 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 261.4±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-008  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.7681
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.784E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1721
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8953  (months      )
   Biowin4 (Primary Survey Model) :   3.5015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0861
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0755
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 12.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  0.533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7229 E-12 cm3/molecule-sec
      Half-Life =     0.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.48E+004
      Log Koc:  4.542 

 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 = 3.167 (BCF = 1468)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.382E+005  hours   (3.492E+004 days)
    Half-Life from Model Lake : 9.144E+006  hours   (3.81E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00635         15.4         1000       
   Water     6.14            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  19.6            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

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