ChemSpider 2D Image | 6-[2-(Dimethylamino)ethoxy]-3-pyridinamine | C9H15N3O

6-[2-(Dimethylamino)ethoxy]-3-pyridinamine

  • Molecular FormulaC9H15N3O
  • Average mass181.235 Da
  • Monoisotopic mass181.121506 Da
  • ChemSpider ID19482984

More details:

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

3-Pyridinamine, 6-[2-(dimethylamino)ethoxy]- [ACD/Index Name]
6-[2-(Dimethylamino)ethoxy]-3-pyridinamin [German] [ACD/IUPAC Name]
6-[2-(Dimethylamino)ethoxy]-3-pyridinamine [ACD/IUPAC Name]
6-[2-(Diméthylamino)éthoxy]-3-pyridinamine [French] [ACD/IUPAC Name]
884341-06-4 [RN]
3-PYRIDINAMINE,6-[2-(DIMETHYLAMINO)ETHOXY]-
6-[2-(dimethylamino)ethoxy]pyridin-3-amine
MFCD11597303
NS-01592

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 319.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 147.1±25.1 °C
    Index of Refraction: 1.551
    Molar Refractivity: 52.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.33
    ACD/LogD (pH 5.5): -2.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.36
    Polar Surface Area: 51 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 165.7±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00053  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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):  4.364e+005
       log Kow used: 0.12 (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
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -10.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1996
   Biowin2 (Non-Linear Model)     :   0.0437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1366  (months      )
   Biowin4 (Primary Survey Model) :   3.2483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2165
   Biowin6 (MITI Non-Linear Model):   0.0659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0910
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 10.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  0.00895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.6084 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.1
      Log Koc:  2.118 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.906E+008  hours   (3.711E+007 days)
    Half-Life from Model Lake : 9.716E+009  hours   (4.048E+008 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       1.02e-005       2.08         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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