ChemSpider 2D Image | 2-Amino-N-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}benzamide | C19H24N2O2

2-Amino-N-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}benzamide

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID1666513

More details:






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

2-Amino-N-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}benzamid [German] [ACD/IUPAC Name]
2-Amino-N-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}benzamide [ACD/IUPAC Name]
2-Amino-N-{2-[4-(2-méthyl-2-propanyl)phénoxy]éthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-amino-N-[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]- [ACD/Index Name]
(2-aminophenyl)-N-{2-[4-(tert-butyl)phenoxy]ethyl}carboxamide
2-Amino-N-(2-(4-(tert-butyl)phenoxy)ethyl)benzamide
2-amino-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
2-Amino-N-[2-(4-tert-butyl-phenoxy)-ethyl]-benzamide
695207-84-2 [RN]
AC1M2YUE
More...

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

AO-080/43342625 [DBID]
ZINC02876175 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 516.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.2±28.7 °C
    Index of Refraction: 1.572
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 287.31
    ACD/KOC (pH 5.5): 2001.18
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 287.33
    ACD/KOC (pH 7.4): 2001.32
    Polar Surface Area: 64 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 283.6±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) =  4.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  491.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.2E-010  (Modified Grain method)
        Subcooled liquid VP: 4.59E-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):  1.355
           log Kow used: 4.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.473 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.55E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.578E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.55  (KowWin est)
      Log Kaw used:  -11.982  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.532
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5232
       Biowin2 (Non-Linear Model)     :   0.4705
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0494  (months      )
       Biowin4 (Primary Survey Model) :   3.4177  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1803
       Biowin6 (MITI Non-Linear Model):   0.0379
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1160
     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):  6.12E-006 Pa (4.59E-008 mm Hg)
      Log Koa (Koawin est  ): 16.532
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.49 
           Octanol/air (Koa) model:  8.36E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.947 
           Mackay model           :  0.975 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 150.3398 E-12 cm3/molecule-sec
          Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.854 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4593
          Log Koc:  3.662 
    
     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 = 2.802 (BCF = 634.3)
           log Kow used: 4.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.058E+010  hours   (1.691E+009 days)
        Half-Life from Model Lake : 4.427E+011  hours   (1.845E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              58.63  percent
        Total biodegradation:        0.54  percent
        Total sludge adsorption:    58.09  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       3.07e-006       1.71         1000       
       Water     7.56            1.44e+003    1000       
       Soil      84.1            2.88e+003    1000       
       Sediment  8.38            1.3e+004     0          
         Persistence Time: 3.12e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement