ChemSpider 2D Image | N-(5-Amino-2-methylphenyl)propanamide | C10H14N2O

N-(5-Amino-2-methylphenyl)propanamide

  • Molecular FormulaC10H14N2O
  • Average mass178.231 Da
  • Monoisotopic mass178.110611 Da
  • ChemSpider ID717573

More details:

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

436089-02-0 [RN]
N-(5-Amino-2-methylphenyl)propanamid [German] [ACD/IUPAC Name]
N-(5-Amino-2-methylphenyl)propanamide [ACD/IUPAC Name]
N-(5-Amino-2-méthylphényl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(5-amino-2-methylphenyl)- [ACD/Index Name]
[436089-02-0] [RN]
AC1LGHC7
AGN-PC-0JWK7F
ARONIS023466
N-(3-amino-6-methylphenyl)propanamide
More...

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

AG-690/40750132 [DBID]
BAS 01842643 [DBID]
MFCD02224954 [DBID]
ZINC00338084 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 370.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.1±24.6 °C
    Index of Refraction: 1.604
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 4.35
    ACD/KOC (pH 5.5): 95.71
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 5.00
    ACD/KOC (pH 7.4): 110.07
    Polar Surface Area: 55 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 157.6±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  1.541e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1601.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.398E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -9.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6938
   Biowin2 (Non-Linear Model)     :   0.8628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2668
   Biowin6 (MITI Non-Linear Model):   0.1366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7213
 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):  0.00535 Pa (4.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000561 
       Octanol/air (Koa) model:  0.00857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3669 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.2
      Log Koc:  2.295 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.443E+008  hours   (1.018E+007 days)
    Half-Life from Model Lake : 2.665E+009  hours   (1.11E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.41e-005       1.27         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement