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ChemSpider 2D Image | N-Isopropyl-3-pyridinamine | C8H12N2

N-Isopropyl-3-pyridinamine

  • Molecular FormulaC8H12N2
  • Average mass136.194 Da
  • Monoisotopic mass136.100052 Da
  • ChemSpider ID714407

More details:

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

3-Pyridinamine, N-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl-3-pyridinamin [German] [ACD/IUPAC Name]
N-Isopropyl-3-pyridinamine [ACD/IUPAC Name]
N-Isopropyl-3-pyridinamine [French] [ACD/IUPAC Name]
N-Isopropylpyridin-3-amine
(methylethyl)-3-pyridylamine
32405-76-8 [RN]
MFCD01646222 [MDL number]
N-(propan-2-yl)pyridin-3-amine
N-isopropyl-N-pyridin-3-ylamine

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

ZINC00331954 [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: 237.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 97.6±19.8 °C
    Index of Refraction: 1.550
    Molar Refractivity: 43.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.77
    ACD/KOC (pH 5.5): 41.49
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.97
    ACD/KOC (pH 7.4): 92.91
    Polar Surface Area: 25 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 135.5±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.274  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6184
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3833e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.940E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -6.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2944
   Biowin2 (Non-Linear Model)     :   0.0780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0988
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4926
 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):  33.6 Pa (0.252 mm Hg)
  Log Koa (Koawin est  ): 7.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-008 
       Octanol/air (Koa) model:  1.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-006 
       Mackay model           :  7.14E-006 
       Octanol/air (Koa) model:  0.00109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4712 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.4
      Log Koc:  2.268 

 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 = 0.334 (BCF = 2.16)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.088E+004  hours   (2953 days)
    Half-Life from Model Lake : 7.734E+005  hours   (3.222E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0991          9.7          1000       
   Water     37.1            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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