ChemSpider 2D Image | 5-Amino-1-methyl-1H-pyrazol-3-ol | C4H7N3O

5-Amino-1-methyl-1H-pyrazol-3-ol

  • Molecular FormulaC4H7N3O
  • Average mass113.118 Da
  • Monoisotopic mass113.058914 Da
  • ChemSpider ID220965

More details:

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

3H-Pyrazol-3-one, 5-amino-1,2-dihydro-1-methyl- [ACD/Index Name]
54167-77-0 [RN]
5-Amino-1-methyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Amino-1-méthyl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
5-Amino-1-methyl-1H-pyrazol-3(2H)-one
5-Amino-1-methyl-1H-pyrazol-3-ol
857985-10-5 [RN]
3-amino-2-methyl-1H-pyrazol-5-one
54277-95-1 [RN]
5-amino-1-methyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
More...

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

CCRIS 4693 [DBID]
NSC73554 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.543
    Molar Refractivity: 28.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.30
    ACD/LogD (pH 5.5): -1.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.47
    ACD/LogD (pH 7.4): -1.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.28
    Polar Surface Area: 58 Å2
    Polarizability: 11.4±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 91.2±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) =  -2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00032  (Modified Grain method)
    Subcooled liquid VP: 0.00196 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):  1e+006
       log Kow used: -2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.763E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.99  (KowWin est)
  Log Kaw used:  -9.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.9250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0425
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8603
 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):  0.261 Pa (0.00196 mm Hg)
  Log Koa (Koawin est  ): 6.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  1.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000414 
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  8.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7142 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.315 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.48
      Log Koc:  1.406 

 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: -2.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+008  hours   (4.625E+006 days)
    Half-Life from Model Lake : 1.211E+009  hours   (5.045E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000132        6.36         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement