ChemSpider 2D Image | 2-(METHYL-2-PYRIDYLAMINO)ETHANOL | C8H12N2O

2-(METHYL-2-PYRIDYLAMINO)ETHANOL

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID73201

More details:

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

2-((pyridin-2-ylmethyl)amino)ethan-1-ol
2-(METHYL-2-PYRIDYLAMINO)ETHANOL
2-[(2-Pyridinylmethyl)amino]ethanol [ACD/IUPAC Name]
2-[(2-Pyridinylmethyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(2-Pyridinylméthyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(Pyridin-2-ylmethyl)amino]ethanol
2-{[(PYRIDIN-2-YL)METHYL]AMINO}ETHAN-1-OL
6636-71-1 [RN]
Ethanol, 2-((2-pyridinylmethyl)amino)-
Ethanol, 2-((2-pyridylmethyl)amino)-
More...

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

MFCD04035519 [DBID]
BAS 06706332 [DBID]
NSC 18478 [DBID]
NSC18478 [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: 298.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 134.5±21.8 °C
    Index of Refraction: 1.544
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.37
    ACD/LogD (pH 5.5): -1.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.29
    Polar Surface Area: 45 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 138.3±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000144  (Modified Grain method)
    Subcooled liquid VP: 0.000414 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: -0.98 (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 :   8.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.884E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -11.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8331
   Biowin2 (Non-Linear Model)     :   0.8080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8331  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4963
   Biowin6 (MITI Non-Linear Model):   0.4029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4501
 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):  0.0552 Pa (0.000414 mm Hg)
  Log Koa (Koawin est  ): 10.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-005 
       Octanol/air (Koa) model:  0.00738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00433 
       Octanol/air (Koa) model:  0.371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4505 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.46
      Log Koc:  1.744 

 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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.468E+009  hours   (3.528E+008 days)
    Half-Life from Model Lake : 9.238E+010  hours   (3.849E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.01e-006       2.94         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement