ChemSpider 2D Image | 3-(1H-Pyrazol-4-yl)propylamine | C6H11N3

3-(1H-Pyrazol-4-yl)propylamine

  • Molecular FormulaC6H11N3
  • Average mass125.172 Da
  • Monoisotopic mass125.095299 Da
  • ChemSpider ID134265

More details:






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

1H-Pyrazole-4-propanamine [ACD/Index Name]
3-(1H-Pyrazol-4-yl)-1-propanamin [German] [ACD/IUPAC Name]
3-(1H-Pyrazol-4-yl)-1-propanamine [ACD/IUPAC Name]
3-(1H-Pyrazol-4-yl)-1-propanamine [French] [ACD/IUPAC Name]
3-(1H-pyrazol-4-yl)propan-1-amine
3-(1H-Pyrazol-4-yl)propylamine
[3-(1H-pyrazol-4-yl)propyl]amine
[3-(1H-pyrazol-4-yl)propyl]amine hydrochloride
21056-78-0 [RN]
3-(1H-Pyrazol-4-yl)-propylamine
More...

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

MFCD07801115 [DBID]
BAS 10143935 [DBID]
CCRIS 4693 [DBID]
MFCD09997608 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41359]
    • Safety:

      20/21/22 Novochemy [NC-41359]
      20/21/36/37/39 Novochemy [NC-41359]
      GHS07; GHS09 Novochemy [NC-41359]
      H332; H403 Novochemy [NC-41359]
      IRRITANT Matrix Scientific 020096
      P332+P313; P305+P351+P338 Novochemy [NC-41359]
      R52/53 Novochemy [NC-41359]
      Warning Novochemy [NC-41359]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 292.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 155.9±9.8 °C
Index of Refraction: 1.553
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 114.0±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00202  (Modified Grain method)
    Subcooled liquid VP: 0.00566 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):  7.767e+005
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4882e+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 :   7.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.283E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -7.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8965
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4326
   Biowin6 (MITI Non-Linear Model):   0.4018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7527
 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):  0.755 Pa (0.00566 mm Hg)
  Log Koa (Koawin est  ): 7.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-006 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000144 
       Mackay model           :  0.000318 
       Octanol/air (Koa) model:  0.000856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7005 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.77
      Log Koc:  1.891 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.864E+005  hours   (3.693E+004 days)
    Half-Life from Model Lake :  9.67E+006  hours   (4.029E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0163          2.08         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 562 hr




                    

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