ChemSpider 2D Image | 4-Butoxy-N-(4-fluoro-3-nitrophenyl)benzamide | C17H17FN2O4

4-Butoxy-N-(4-fluoro-3-nitrophenyl)benzamide

  • Molecular FormulaC17H17FN2O4
  • Average mass332.326 Da
  • Monoisotopic mass332.117249 Da
  • ChemSpider ID1371001

More details:

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

4-Butoxy-N-(4-fluor-3-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
4-Butoxy-N-(4-fluoro-3-nitrophenyl)benzamide [ACD/IUPAC Name]
4-Butoxy-N-(4-fluoro-3-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butoxy-N-(4-fluoro-3-nitrophenyl)- [ACD/Index Name]
335420-47-8 [RN]
4-Butoxy-N-(4-fluoro-3-nitro-phenyl)-benzamide
4-butoxy-N-{4-fluoro-3-nitrophenyl}benzamide
6181-08-4 [RN]
AC1LWFD6
AGN-PC-0K8N62
More...

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

AG-690/15432762 [DBID]
BAS 02243132 [DBID]
ZINC02064508 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 407.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.1±28.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 87.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 489.43
    ACD/KOC (pH 5.5): 2930.11
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 489.42
    ACD/KOC (pH 7.4): 2930.02
    Polar Surface Area: 84 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 257.9±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-010  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  0.1764
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -10.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0752
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0742  (months      )
   Biowin4 (Primary Survey Model) :   3.8250  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7552
 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):  6.56E-006 Pa (4.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3139 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3092
      Log Koc:  3.490 

 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 = 3.143 (BCF = 1388)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+009  hours   (5.709E+007 days)
    Half-Life from Model Lake : 1.495E+010  hours   (6.228E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       7.82e-005       7.94         1000       
   Water     6.2             1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

    Click to predict properties on the Chemicalize site


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