ChemSpider 2D Image | 1-Isopropyl-1H-pyrazol-5-amine | C6H11N3

1-Isopropyl-1H-pyrazol-5-amine

  • Molecular FormulaC6H11N3
  • Average mass125.172 Da
  • Monoisotopic mass125.095299 Da
  • ChemSpider ID929697

More details:






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

1H-Pyrazol-5-amine, 1-(1-methylethyl)- [ACD/Index Name]
1-Isopropyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-Isopropyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-Isopropyl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
2H-Pyrazole, 3-amino-2-isopropyl-
2-Isopropyl-2H-pyrazol-3-ylamine
3524-16-1 [RN]
MFCD03596777 [MDL number]
1-(1-methylethyl)-1H-pyrazol-5-amine
1-(1-methylethyl)-1h-pyrazol-5-amine???ws204982???
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07534226 [DBID]
ZERO/005377 [DBID]
ZINC00809977 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 234.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.4±19.8 °C
Index of Refraction: 1.566
Molar Refractivity: 36.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 39.47
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 41.45
Polar Surface Area: 44 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 110.9±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0702  (Modified Grain method)
    Subcooled liquid VP: 0.0967 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):  2.964e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9583e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.901E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -5.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4542
   Biowin2 (Non-Linear Model)     :   0.3372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7876  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1486
   Biowin6 (MITI Non-Linear Model):   0.1057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0424
 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):  12.9 Pa (0.0967 mm Hg)
  Log Koa (Koawin est  ): 6.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  4.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.4E-006 
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  3.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2746 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.27
      Log Koc:  1.123 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+004  hours   (555.9 days)
    Half-Life from Model Lake : 1.456E+005  hours   (6068 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.155           1.27         1000       
   Water     44.9            360          1000       
   Soil      54.9            720          1000       
   Sediment  0.0852          3.24e+003    0          
     Persistence Time: 370 hr




                    

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