ChemSpider 2D Image | 3-((4-pyridinylmethyl)amino)-1-propanol | C9H14N2O

3-((4-pyridinylmethyl)amino)-1-propanol

  • Molecular FormulaC9H14N2O
  • Average mass166.220 Da
  • Monoisotopic mass166.110611 Da
  • ChemSpider ID217544

More details:

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

1-Propanol, 3-[(4-pyridinylmethyl)amino]- [ACD/Index Name]
3-((4-pyridinylmethyl)amino)-1-propanol
3-((pyridin-4-ylmethyl)amino)propan-1-ol
3-[(4-Pyridinylmethyl)amino]-1-propanol [ACD/IUPAC Name]
3-[(4-Pyridinylmethyl)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[(4-Pyridinylméthyl)amino]-1-propanol [French] [ACD/IUPAC Name]
3-[(Pyridin-4-ylmethyl)-amino]-propan-1-ol
7251-62-9 [RN]
1048664-75-0 [RN]
3-(pyridin-4-ylmethylamino)propan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07020377 [DBID]
MFCD00023633 [DBID]
NCGC00013754 [DBID]
NCI60_019586 [DBID]
NCIStruc1_000095 [DBID]
NCIStruc2_000174 [DBID]
NSC65652 [DBID]
NSC-65652 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 321.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 148.5±23.7 °C
    Index of Refraction: 1.536
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): -2.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.71
    Polar Surface Area: 45 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 154.8±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000157 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):  1e+006
       log Kow used: -0.49 (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 :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.492E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8264
   Biowin2 (Non-Linear Model)     :   0.7752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5040
   Biowin6 (MITI Non-Linear Model):   0.4088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4761
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 10.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8635 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.3
      Log Koc:  2.010 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.68E+009  hours   (2.783E+008 days)
    Half-Life from Model Lake : 7.287E+010  hours   (3.036E+009 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       2.67e-006       2.89         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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