ChemSpider 2D Image | N-[3-(3-Dimethylamino-propylamino)-propyl]-nicotinamide | C14H24N4O

N-[3-(3-Dimethylamino-propylamino)-propyl]-nicotinamide

  • Molecular FormulaC14H24N4O
  • Average mass264.367 Da
  • Monoisotopic mass264.195007 Da
  • ChemSpider ID1291362

More details:

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

3-Pyridinecarboxamide, N-[3-[[3-(dimethylamino)propyl]amino]propyl]- [ACD/Index Name]
404013-89-4 [RN]
N-(3-{[3-(Dimethylamino)propyl]amino}propyl)nicotinamid [German] [ACD/IUPAC Name]
N-(3-{[3-(Dimethylamino)propyl]amino}propyl)nicotinamide [ACD/IUPAC Name]
N-(3-{[3-(Diméthylamino)propyl]amino}propyl)nicotinamide [French] [ACD/IUPAC Name]
N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-3-carboxamide
N-[3-(3-Dimethylamino-propylamino)-propyl]-nicotinamide
[404013-89-4] [RN]
N-(3-((3-(dimethylamino)propyl)amino)propyl)nicotinamide
N-[3-(3-Dimethylamino-propylamino)-propyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02975582 [DBID]
MFCD03042549 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 466.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.2±25.9 °C
    Index of Refraction: 1.522
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): -3.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 57 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 254.6±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  674.7
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -16.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6258
   Biowin2 (Non-Linear Model)     :   0.3089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1162  (months      )
   Biowin4 (Primary Survey Model) :   3.4083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2974
   Biowin6 (MITI Non-Linear Model):   0.0625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3732
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 16.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  4.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.9552 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3708
      Log Koc:  3.569 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.308E+014  hours   (1.795E+013 days)
    Half-Life from Model Lake : 4.699E+015  hours   (1.958E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.92e-011       1.45         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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