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Search term: MF = 'C_{6}H_{10}ClN_{3}'
ChemSpider 2D Image | 3-(4-chloropyrazol-1-yl)propan-1-amine | C6H10ClN3

3-(4-chloropyrazol-1-yl)propan-1-amine

  • Molecular FormulaC6H10ClN3
  • Average mass159.617 Da
  • Monoisotopic mass159.056320 Da
  • ChemSpider ID12560943

More details:

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

1006447-90-0 [RN]
1H-Pyrazole-1-propanamine, 4-chloro- [ACD/Index Name]
3-(4-Chlor-1H-pyrazol-1-yl)-1-propanamin [German] [ACD/IUPAC Name]
3-(4-Chloro-1H-pyrazol-1-yl)-1-propanamine [ACD/IUPAC Name]
3-(4-Chloro-1H-pyrazol-1-yl)-1-propanamine [French] [ACD/IUPAC Name]
3-(4-chloro-1H-pyrazol-1-yl)propan-1-amine
3-(4-chloropyrazol-1-yl)propan-1-amine
[3-(4-Chloro-1H-pyrazol-1-yl)propyl]amine
[3-(4-chloro-1H-pyrazol-1-yl)propyl]amine dihydrochloride
[3-(4-chloro-1H-pyrazol-1-yl)propyl]amine hydrochloride
More...

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

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 265.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.3±3.0 kJ/mol
    Flash Point: 114.4±21.8 °C
    Index of Refraction: 1.590
    Molar Refractivity: 41.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): -2.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 44 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 122.0±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Modified Grain method)
    Subcooled liquid VP: 0.0319 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):  1.565e+005
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4466e+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 :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6430
   Biowin2 (Non-Linear Model)     :   0.4592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.2578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4982
 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):  4.25 Pa (0.0319 mm Hg)
  Log Koa (Koawin est  ): 7.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-007 
       Octanol/air (Koa) model:  3.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-005 
       Mackay model           :  5.64E-005 
       Octanol/air (Koa) model:  0.000261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5705 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126
      Log Koc:  2.100 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.978E+004  hours   (2908 days)
    Half-Life from Model Lake : 7.614E+005  hours   (3.172E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.101           4.31         1000       
   Water     45.2            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 846 hr

    Click to predict properties on the Chemicalize site


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