ChemSpider 2D Image | 2-Amino-N-[2-(4-methylphenoxy)ethyl]benzamide | C16H18N2O2

2-Amino-N-[2-(4-methylphenoxy)ethyl]benzamide

  • Molecular FormulaC16H18N2O2
  • Average mass270.326 Da
  • Monoisotopic mass270.136841 Da
  • ChemSpider ID1513032

More details:






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

2-Amino-N-[2-(4-methylphenoxy)ethyl]benzamid [German] [ACD/IUPAC Name]
2-Amino-N-[2-(4-methylphenoxy)ethyl]benzamide [ACD/IUPAC Name]
2-Amino-N-[2-(4-méthylphénoxy)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-amino-N-[2-(4-methylphenoxy)ethyl]- [ACD/Index Name]
(2-aminophenyl)-N-[2-(4-methylphenoxy)ethyl]carboxamide
2-amino-{N}-[2-(4-methylphenoxy)ethyl]benzamide
2-Amino-N-(2-(p-tolyloxy)ethyl)benzamide
2-Amino-N-(2-p-tolyloxy-ethyl)-benzamide
2-Amino-N'-1'-[2-(4-methylphenoxy)ethyl]benzamide
540515-70-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000115860 [DBID]
SMR000092868 [DBID]
TimTec1_006080 [DBID]
ZERO/006052 [DBID]
ZINC02390467 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.0±27.3 °C
Index of Refraction: 1.600
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.47
ACD/KOC (pH 5.5): 701.84
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.47
ACD/KOC (pH 7.4): 701.89
Polar Surface Area: 64 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 233.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  34.58
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.746E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7818
   Biowin2 (Non-Linear Model)     :   0.9416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2781
   Biowin6 (MITI Non-Linear Model):   0.1026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9148
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 15.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5372 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1042
      Log Koc:  3.018 

 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 = 1.753 (BCF = 56.67)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.831E+010  hours   (3.68E+009 days)
    Half-Life from Model Lake : 9.634E+011  hours   (4.014E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       6.26e-007       1.71         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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