ChemSpider 2D Image | MFCD03866807 | C19H24N2O2

MFCD03866807

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID1312864

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

Acetamide, N-(2,4-dimethylphenyl)-2-[(4-propoxyphenyl)amino]- [ACD/Index Name]
MFCD03866807
N-(2,4-dimethylphenyl)-2-((4-propoxyphenyl)amino)acetamide
N-(2,4-Dimethylphenyl)-2-(4-propoxyphenylamino)acetamide
N-(2,4-Dimethylphenyl)-N2-(4-propoxyphenyl)glycinamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-N2-(4-propoxyphenyl)glycinamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-N2-(4-propoxyphényl)glycinamide [French] [ACD/IUPAC Name]
457925-92-7 [RN]
AC1LUZJV
AGN-PC-0K7H1H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41641628 [DBID]
MLS000547976 [DBID]
SMR000115700 [DBID]
ZINC01912028 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 519.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.7±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 354.48
    ACD/KOC (pH 5.5): 2320.72
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 357.26
    ACD/KOC (pH 7.4): 2338.91
    Polar Surface Area: 50 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 275.9±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) =  3.88
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  481.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
        Subcooled liquid VP: 7.87E-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):  4.997
           log Kow used: 3.88 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.67224 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.87E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.227E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.88  (KowWin est)
      Log Kaw used:  -10.441  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.321
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8165
       Biowin2 (Non-Linear Model)     :   0.9404
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1118  (months      )
       Biowin4 (Primary Survey Model) :   3.4341  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2360
       Biowin6 (MITI Non-Linear Model):   0.0602
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2448
     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):  1.05E-005 Pa (7.87E-008 mm Hg)
      Log Koa (Koawin est  ): 14.321
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.286 
           Octanol/air (Koa) model:  51.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.912 
           Mackay model           :  0.958 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  72.7888 E-12 cm3/molecule-sec
          Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.763 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.443E+004
          Log Koc:  4.159 
    
     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 = 2.291 (BCF = 195.6)
           log Kow used: 3.88 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.167E+009  hours   (4.861E+007 days)
        Half-Life from Model Lake : 1.273E+010  hours   (5.303E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.90  percent
        Total biodegradation:        0.28  percent
        Total sludge adsorption:    24.62  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       6.76e-005       3.53         1000       
       Water     8.65            1.44e+003    1000       
       Soil      89.4            2.88e+003    1000       
       Sediment  1.93            1.3e+004     0          
         Persistence Time: 2.9e+003 hr
    
    
    
    
                        

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