ChemSpider 2D Image | 4-Amino-N-(2,6-dimethylphenyl)-3,5-dimethylbenzamide | C17H20N2O

4-Amino-N-(2,6-dimethylphenyl)-3,5-dimethylbenzamide

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID115845

More details:






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

109306-94-7 [RN]
4-Amino-N-(2,6-dimethylphenyl)-3,5-dimethylbenzamid [German] [ACD/IUPAC Name]
4-Amino-N-(2,6-dimethylphenyl)-3,5-dimethylbenzamide [ACD/IUPAC Name]
4-Amino-N-(2,6-diméthylphényl)-3,5-diméthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-amino-N-(2,6-dimethylphenyl)-3,5-dimethyl- [ACD/Index Name]
4-Amino-N-(2,6-dimethyl-phenyl)-3,5-dimethyl-benzamide
BENZAMIDE,4-AMINO-N-(2,6-DIMETHYLPHENYL)-3,5-DIMETHYL-

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

LY-201409 [DBID]
LY 201409 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 387.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.3±27.9 °C
Index of Refraction: 1.635
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.14
ACD/KOC (pH 5.5): 1153.70
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.25
ACD/KOC (pH 7.4): 1154.64
Polar Surface Area: 55 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 235.7±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  68.97
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -10.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.9081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1176  (months      )
   Biowin4 (Primary Survey Model) :   3.2835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0896
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9738
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  6.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3792 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4394
      Log Koc:  3.643 

 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 = 1.493 (BCF = 31.13)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+009  hours   (6.244E+007 days)
    Half-Life from Model Lake : 1.635E+010  hours   (6.812E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       2.49e-005       9.05         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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