ChemSpider 2D Image | 3-Amino-N-(2,5-dimethoxyphenyl)benzamide | C15H16N2O3

3-Amino-N-(2,5-dimethoxyphenyl)benzamide

  • Molecular FormulaC15H16N2O3
  • Average mass272.299 Da
  • Monoisotopic mass272.116089 Da
  • ChemSpider ID236560

More details:

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

3-Amino-N-(2,5-dimethoxyphenyl)benzamid [German] [ACD/IUPAC Name]
3-Amino-N-(2,5-dimethoxyphenyl)benzamide [ACD/IUPAC Name]
3-Amino-N-(2,5-diméthoxyphényl)benzamide [French] [ACD/IUPAC Name]
81882-65-7 [RN]
Benzamide, 3-amino-N-(2,5-dimethoxyphenyl)- [ACD/Index Name]
(3-Aminophenyl)-N-(2,5-dimethoxyphenyl)formamide
[81882-65-7] [RN]
3-Amino-N-(2,5-dimethoxy-phenyl)-benzamide
AC1L6LN3
AC1Q5MB7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03166482 [DBID]
NSC109616 [DBID]
ZINC01701561 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 398.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.7±27.9 °C
    Index of Refraction: 1.637
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.18
    ACD/KOC (pH 5.5): 243.33
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.30
    ACD/KOC (pH 7.4): 245.20
    Polar Surface Area: 74 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 218.6±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  1172
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.918E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8581
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3198
   Biowin6 (MITI Non-Linear Model):   0.1043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4807
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 14.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  95.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4838 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  304.2
      Log Koc:  2.483 

 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 = 0.364 (BCF = 2.31)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.398E+011  hours   (2.666E+010 days)
    Half-Life from Model Lake :  6.98E+012  hours   (2.908E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.4e-007        1.55         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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