ChemSpider 2D Image | N~2~-(4-Fluorobenzyl)-N-(2-nitrophenyl)glycinamide | C15H14FN3O3

N2-(4-Fluorobenzyl)-N-(2-nitrophenyl)glycinamide

  • Molecular FormulaC15H14FN3O3
  • Average mass303.288 Da
  • Monoisotopic mass303.101929 Da
  • ChemSpider ID3398658

More details:






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

2-((4-FLUOROBENZYL)AMINO)-N-(2-NITROPHENYL)ACETAMIDE
Acetamide, 2-[[(4-fluorophenyl)methyl]amino]-N-(2-nitrophenyl)- [ACD/Index Name]
MFCD03414446 [MDL number]
N2-(4-Fluorbenzyl)-N-(2-nitrophenyl)glycinamid [German] [ACD/IUPAC Name]
N2-(4-Fluorobenzyl)-N-(2-nitrophenyl)glycinamide [ACD/IUPAC Name]
N2-(4-Fluorobenzyl)-N-(2-nitrophényl)glycinamide [French] [ACD/IUPAC Name]
2-[(4-fluorobenzyl)amino]-N-(2-nitrophenyl)acetamide
2-{[(4-fluorophenyl)methyl]amino}-N-(2-nitrophenyl)acetamide
882079-72-3 [RN]
JS-2026

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 508.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 261.1±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 79.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 3.69
    ACD/KOC (pH 5.5): 45.93
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 33.33
    ACD/KOC (pH 7.4): 415.11
    Polar Surface Area: 87 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 224.6±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) =  2.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
        Subcooled liquid VP: 1.08E-007 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):  44.82
           log Kow used: 2.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  850.43 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.26E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.309E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.38  (KowWin est)
      Log Kaw used:  -11.034  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.414
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1479
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9226  (months      )
       Biowin4 (Primary Survey Model) :   3.5639  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1410
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5134
     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):  1.44E-005 Pa (1.08E-007 mm Hg)
      Log Koa (Koawin est  ): 13.414
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.208 
           Octanol/air (Koa) model:  6.37 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.883 
           Mackay model           :  0.943 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.7283 E-12 cm3/molecule-sec
          Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.551 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5879
          Log Koc:  3.769 
    
     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 = 1.129 (BCF = 13.46)
           log Kow used: 2.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.512E+009  hours   (1.88E+008 days)
        Half-Life from Model Lake : 4.922E+010  hours   (2.051E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.80  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.70  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       1.63e-005       3.1          1000       
       Water     16.2            1.44e+003    1000       
       Soil      83.6            2.88e+003    1000       
       Sediment  0.112           1.3e+004     0          
         Persistence Time: 2.26e+003 hr
    
    
    
    
                        

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