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ChemSpider 2D Image | 3-[(4-Fluorobenzoyl)amino]-N-propylbenzamide | C17H17FN2O2

3-[(4-Fluorobenzoyl)amino]-N-propylbenzamide

  • Molecular FormulaC17H17FN2O2
  • Average mass300.328 Da
  • Monoisotopic mass300.127411 Da
  • ChemSpider ID20713472

More details:






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

3-[(4-Fluorbenzoyl)amino]-N-propylbenzamid [German] [ACD/IUPAC Name]
3-[(4-Fluorobenzoyl)amino]-N-propylbenzamide [ACD/IUPAC Name]
3-[(4-Fluorobenzoyl)amino]-N-propylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[(4-fluorobenzoyl)amino]-N-propyl- [ACD/Index Name]
(4-fluorophenyl)-N-[3-(N-propylcarbamoyl)phenyl]carboxamide
3-(4-FLUOROBENZAMIDO)-N-PROPYLBENZAMIDE
3-{[(4-fluorophenyl)carbonyl]amino}-N-propylbenzamide
940458-22-0 [RN]
AGN-PC-01DI8E
AKOS000504472
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 409.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.6±24.6 °C
    Index of Refraction: 1.596
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.86
    ACD/KOC (pH 5.5): 571.28
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.86
    ACD/KOC (pH 7.4): 571.28
    Polar Surface Area: 58 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 245.9±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) =  3.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  518.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.45E-011  (Modified Grain method)
        Subcooled liquid VP: 9.34E-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):  27.88
           log Kow used: 3.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  28.118 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.59E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.056E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.09  (KowWin est)
      Log Kaw used:  -9.833  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.923
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2149
       Biowin2 (Non-Linear Model)     :   0.0017
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0201  (months      )
       Biowin4 (Primary Survey Model) :   3.8387  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2543
       Biowin6 (MITI Non-Linear Model):   0.0015
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0907
     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):  1.25E-006 Pa (9.34E-009 mm Hg)
      Log Koa (Koawin est  ): 12.923
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.41 
           Octanol/air (Koa) model:  2.06 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.9863 E-12 cm3/molecule-sec
          Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.760 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  904.9
          Log Koc:  2.957 
    
     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 = 1.682 (BCF = 48.08)
           log Kow used: 3.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.826E+008  hours   (1.178E+007 days)
        Half-Life from Model Lake : 3.083E+009  hours   (1.285E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.53  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.40  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       0.00248         13.5         1000       
       Water     10.4            1.44e+003    1000       
       Soil      89.3            2.88e+003    1000       
       Sediment  0.321           1.3e+004     0          
         Persistence Time: 2.7e+003 hr
    
    
    
    
                        

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