ChemSpider 2D Image | N-[2,6-Bis(diethylamino)-3-pyridinyl]-4-methylbenzamide | C21H30N4O

N-[2,6-Bis(diethylamino)-3-pyridinyl]-4-methylbenzamide

  • Molecular FormulaC21H30N4O
  • Average mass354.489 Da
  • Monoisotopic mass354.241974 Da
  • ChemSpider ID2023227

More details:

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

Benzamide, N-[2,6-bis(diethylamino)-3-pyridinyl]-4-methyl- [ACD/Index Name]
N-[2,6-Bis(diethylamino)-3-pyridinyl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[2,6-Bis(diethylamino)-3-pyridinyl]-4-methylbenzamide [ACD/IUPAC Name]
N-[2,6-Bis(diéthylamino)-3-pyridinyl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
N-[2,6-bis(diethylamino)pyridin-3-yl]-4-methylbenzamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 463.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.2±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 428.97
ACD/KOC (pH 5.5): 1433.61
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3455.51
ACD/KOC (pH 7.4): 11548.12
Polar Surface Area: 48 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 319.8±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.01563
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.820E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -13.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2785
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5629  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1289
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3991
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 19.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  1.43E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.5499 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.502E+004
      Log Koc:  4.813 

 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 = 4.323 (BCF = 2.103e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.931E+011  hours   (3.304E+010 days)
    Half-Life from Model Lake : 8.652E+012  hours   (3.605E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       1.18e-007       1.09         1000       
   Water     0.797           4.32e+003    1000       
   Soil      55.4            8.64e+003    1000       
   Sediment  43.8            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

Click to predict properties on the Chemicalize site


Advertisement