ChemSpider 2D Image | 2-tert-Butylpyridin-4-amine | C9H14N2

2-tert-Butylpyridin-4-amine

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID714413

More details:






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

2-(1,1-Dimethylethyl)-4-pyridinamine
2-(2-Methyl-2-propanyl)-4-pyridinamin [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-4-pyridinamine [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-4-pyridinamine [French] [ACD/IUPAC Name]
2-tert-Butylpyridin-4-amine
2-tert-Butyl-pyridin-4-ylamine
2-TERT-BUTYL-PYRIDIN-4-YLAMINE,
39919-69-2 [RN]
4-Pyridinamine, 2-(1,1-dimethylethyl)- [ACD/Index Name]
MFCD01646253 [MDL number]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-12498]
    • Safety:

      20/21/22 Novochemy [NC-12498]
      20/21/36/37/39 Novochemy [NC-12498]
      GHS07; GHS09 Novochemy [NC-12498]
      H304; H403 Novochemy [NC-12498]
      P309+P311; P211; P242 Novochemy [NC-12498]
      R22 Novochemy [NC-12498]
      Warning Novochemy [NC-12498]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 268.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 140.5±11.2 °C
Index of Refraction: 1.532
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.69
Polar Surface Area: 39 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 151.6±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Modified Grain method)
    Subcooled liquid VP: 0.0265 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):  2210
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-009  atm-m3/mole
   Group Method:   6.89E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -6.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1038
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1675
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3401
 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):  3.53 Pa (0.0265 mm Hg)
  Log Koa (Koawin est  ): 8.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-007 
       Octanol/air (Koa) model:  5.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.07E-005 
       Mackay model           :  6.79E-005 
       Octanol/air (Koa) model:  0.00469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5047 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.93E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.6
      Log Koc:  2.505 

 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 = 0.684 (BCF = 4.827)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.042E+005  hours   (4340 days)
    Half-Life from Model Lake : 1.136E+006  hours   (4.735E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0589          5.64         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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