ChemSpider 2D Image | 4-(Dimethylamino)-N-(2-pyridinylmethyl)benzamide | C15H17N3O

4-(Dimethylamino)-N-(2-pyridinylmethyl)benzamide

  • Molecular FormulaC15H17N3O
  • Average mass255.315 Da
  • Monoisotopic mass255.137161 Da
  • ChemSpider ID688270

More details:

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

4-(Dimethylamino)-N-(2-pyridinylmethyl)benzamid [German] [ACD/IUPAC Name]
4-(Dimethylamino)-N-(2-pyridinylmethyl)benzamide [ACD/IUPAC Name]
4-(Diméthylamino)-N-(2-pyridinylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(dimethylamino)-N-(2-pyridinylmethyl)- [ACD/Index Name]
[4-(dimethylamino)phenyl]-N-(2-pyridylmethyl)carboxamide
362622-68-2 [RN]
4-(dimethylamino)-N-(pyridin-2-ylmethyl)benzamide
4-(DIMETHYLAMINO)-N-[(PYRIDIN-2-YL)METHYL]BENZAMIDE
4-Dimethylamino-N-pyridin-2-ylmethyl-benzamide

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

BAS 00785590 [DBID]
BIM-0027261.P001 [DBID]
CBMicro_027415 [DBID]
ZINC00284864 [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: 471.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.9±25.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.33
    ACD/KOC (pH 5.5): 344.93
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.14
    ACD/KOC (pH 7.4): 369.53
    Polar Surface Area: 45 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 221.7±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  1.049e+004
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51460 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -12.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4763
   Biowin2 (Non-Linear Model)     :   0.1435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1118  (months      )
   Biowin4 (Primary Survey Model) :   3.3781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0283
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0955
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 14.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  58.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8590 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1402
      Log Koc:  3.147 

 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 = 0.764 (BCF = 5.804)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+011  hours   (4.771E+009 days)
    Half-Life from Model Lake : 1.249E+012  hours   (5.205E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       1.06e-007       1.21         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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