ChemSpider 2D Image | 2-[(3,4-Dimethoxyphenyl)amino]-4,6-dimethylnicotinamide | C16H19N3O3

2-[(3,4-Dimethoxyphenyl)amino]-4,6-dimethylnicotinamide

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID621066

More details:






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

2-[(3,4-Dimethoxyphenyl)amino]-4,6-dimethylnicotinamid [German] [ACD/IUPAC Name]
2-[(3,4-Dimethoxyphenyl)amino]-4,6-dimethylnicotinamide [ACD/IUPAC Name]
2-[(3,4-Diméthoxyphényl)amino]-4,6-diméthylnicotinamide [French] [ACD/IUPAC Name]
3-Pyridinecarboxamide, 2-[(3,4-dimethoxyphenyl)amino]-4,6-dimethyl- [ACD/Index Name]
2-(3,4-Dimethoxy-phenylamino)-4,6-dimethyl-nicotinamide
2-[(3,4-dimethoxyphenyl)amino]-4,6-dimethylpyridine-3-carboxamide
Nicotinamide, 2-(3,4-dimethoxyphenylamino)-4,6-dimethyl-

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

A2988/0125888 [DBID]
BAS 06753786 [DBID]
ZINC00104416 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.6±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 68.86
ACD/KOC (pH 5.5): 704.91
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.04
ACD/KOC (pH 7.4): 757.95
Polar Surface Area: 86 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 248.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.9E-008 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):  308.7
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -16.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7991
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8640  (months      )
   Biowin4 (Primary Survey Model) :   3.5085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2582
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2969
 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):  1.19E-005 Pa (8.9E-008 mm Hg)
  Log Koa (Koawin est  ): 17.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  1.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9312 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  831.4
      Log Koc:  2.920 

 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 = 0.735 (BCF = 5.434)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.217E+014  hours   (1.757E+013 days)
    Half-Life from Model Lake : 4.601E+015  hours   (1.917E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       2.67e-010       1.26         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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