ChemSpider 2D Image | N-(4-Aminophenyl)-2-methoxyacetamide | C9H12N2O2

N-(4-Aminophenyl)-2-methoxyacetamide

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID9194639

More details:

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

Acetamide, N-(4-aminophenyl)-2-methoxy- [ACD/Index Name]
N-(4-Aminophenyl)-2-methoxyacetamid [German] [ACD/IUPAC Name]
N-(4-Aminophenyl)-2-methoxyacetamide [ACD/IUPAC Name]
N-(4-Aminophényl)-2-méthoxyacétamide [French] [ACD/IUPAC Name]
[203739-06-4] [RN]
203739-06-4 [RN]
MFCD09048614 [MDL number]
VS-10377

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 294.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 132.1±21.8 °C
    Index of Refraction: 1.609
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.08
    ACD/LogD (pH 5.5): 0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.43
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.74
    Polar Surface Area: 64 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 147.7±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-006  (Modified Grain method)
    Subcooled liquid VP: 3.91E-005 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):  3246
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0215e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2908
   Biowin2 (Non-Linear Model)     :   0.1002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2291
   Biowin6 (MITI Non-Linear Model):   0.1002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7022
 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):  0.00521 Pa (3.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000575 
       Octanol/air (Koa) model:  0.0264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4145 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.97
      Log Koc:  1.078 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.342E+009  hours   (1.809E+008 days)
    Half-Life from Model Lake : 4.737E+010  hours   (1.974E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.58e-006       4.18         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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