ChemSpider 2D Image | N-[4-(Diethylamino)-2-methylphenyl]-3-methoxybenzamide | C19H24N2O2

N-[4-(Diethylamino)-2-methylphenyl]-3-methoxybenzamide

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID731735

More details:






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

Benzamide, N-[4-(diethylamino)-2-methylphenyl]-3-methoxy- [ACD/Index Name]
N-[4-(Diethylamino)-2-methylphenyl]-3-methoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)-2-methylphenyl]-3-methoxybenzamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)-2-méthylphényl]-3-méthoxybenzamide [French] [ACD/IUPAC Name]
701939-31-3 [RN]
AC1LHGIW
AGN-PC-0JWT1H
AKOS000458915
CHEMBL1572265
HMS2362K19
More...

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

AN-652/42736441 [DBID]
MLS000097112 [DBID]
SMR000076615 [DBID]
ZINC00364806 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 409.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.2±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 4.19
    ACD/KOC (pH 5.5): 26.84
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 148.26
    ACD/KOC (pH 7.4): 949.18
    Polar Surface Area: 42 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 279.6±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) =  3.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  471.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  199.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.09E-009  (Modified Grain method)
        Subcooled liquid VP: 1.44E-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):  4.622
           log Kow used: 3.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.30993 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.23E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.859E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.92  (KowWin est)
      Log Kaw used:  -10.040  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.960
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7903
       Biowin2 (Non-Linear Model)     :   0.8660
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0668  (months      )
       Biowin4 (Primary Survey Model) :   3.3230  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2188
       Biowin6 (MITI Non-Linear Model):   0.0448
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8551
     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):  1.92E-005 Pa (1.44E-007 mm Hg)
      Log Koa (Koawin est  ): 13.960
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.156 
           Octanol/air (Koa) model:  22.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.849 
           Mackay model           :  0.926 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 218.6726 E-12 cm3/molecule-sec
          Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.587 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4447
          Log Koc:  3.648 
    
     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 = 2.322 (BCF = 209.8)
           log Kow used: 3.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.641E+008  hours   (1.934E+007 days)
        Half-Life from Model Lake : 5.063E+009  hours   (2.109E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.55  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    26.26  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       9.53e-005       1.17         1000       
       Water     8.61            1.44e+003    1000       
       Soil      89.3            2.88e+003    1000       
       Sediment  2.12            1.3e+004     0          
         Persistence Time: 2.9e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement