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Search term: MF = 'C_{9}H_{17}N_{3}'
ChemSpider 2D Image | [3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amine | C9H17N3

[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amine

  • Molecular FormulaC9H17N3
  • Average mass167.251 Da
  • Monoisotopic mass167.142242 Da
  • ChemSpider ID12952092

More details:

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[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amine
[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amine
1007517-99-8 [RN]
1H-Pyrazole-1-propanamine, N,3,5-trimethyl- [ACD/Index Name]
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methyl-1-propanamin [German] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methyl-1-propanamine [ACD/IUPAC Name]
3-(3,5-Diméthyl-1H-pyrazol-1-yl)-N-méthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylpropan-1-amine
[3-(3,5-Dimethyl-pyrazol-1-yl)-propyl]-methyl-amine
3-(3,5-dimethylpyrazol-1-yl)-N-methylpropan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08687688 [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: 262.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 112.8±24.0 °C
    Index of Refraction: 1.525
    Molar Refractivity: 51.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): -1.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 30 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 32.7±7.0 dyne/cm
    Molar Volume: 166.5±7.0 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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00836  (Modified Grain method)
    Subcooled liquid VP: 0.0186 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):  2.383e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.721E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9311
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4876
   Biowin6 (MITI Non-Linear Model):   0.3671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1728
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 7.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  7.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  0.000601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.7827 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.724 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.6
      Log Koc:  2.460 

 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 = 0.592 (BCF = 3.906)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+004  hours   (826 days)
    Half-Life from Model Lake : 2.164E+005  hours   (9015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0548          0.924        1000       
   Water     36.4            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 766 hr

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