ChemSpider 2D Image | 1-(3,5-dimethylpyrazol-1-yl)propan-2-amine | C8H15N3

1-(3,5-dimethylpyrazol-1-yl)propan-2-amine

  • Molecular FormulaC8H15N3
  • Average mass153.225 Da
  • Monoisotopic mass153.126602 Da
  • ChemSpider ID4984331

More details:

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

1-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-propanamin [German] [ACD/IUPAC Name]
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-propanamine [ACD/IUPAC Name]
1-(3,5-Diméthyl-1H-pyrazol-1-yl)-2-propanamine [French] [ACD/IUPAC Name]
1-(3,5-Dimethyl-1H-pyrazol-1-yl)propan-2-amine
1-(3,5-dimethylpyrazol-1-yl)propan-2-amine
1H-Pyrazole-1-ethanamine, α,3,5-trimethyl- [ACD/Index Name]
2-(3,5-Dimethyl-pyrazol-1-yl)-1-methyl-ethylamine
936940-34-0 [RN]
[936940-34-0] [RN]
1-(3,5-dimethylpyrazolyl)prop-2-ylamine

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

MFCD04970167 [DBID]
BAS 08767170 [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: 245.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.3±3.0 kJ/mol
    Flash Point: 102.3±24.0 °C
    Index of Refraction: 1.548
    Molar Refractivity: 45.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): -1.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.84
    Polar Surface Area: 44 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 35.3±7.0 dyne/cm
    Molar Volume: 142.4±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0196  (Modified Grain method)
    Subcooled liquid VP: 0.0388 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):  7.976e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0187e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.955E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9378
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3799
   Biowin6 (MITI Non-Linear Model):   0.2500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0450
 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):  5.17 Pa (0.0388 mm Hg)
  Log Koa (Koawin est  ): 7.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-007 
       Octanol/air (Koa) model:  4.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-005 
       Mackay model           :  4.64E-005 
       Octanol/air (Koa) model:  0.000381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.7798 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.6
      Log Koc:  2.242 

 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 = 0.176 (BCF = 1.501)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.165E+004  hours   (1736 days)
    Half-Life from Model Lake : 4.545E+005  hours   (1.894E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0594          1.05         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0977          8.1e+003     0          
     Persistence Time: 713 hr

    Click to predict properties on the Chemicalize site


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