ChemSpider 2D Image | 3-Amino-5-pyrazolone | C3H5N3O

3-Amino-5-pyrazolone

  • Molecular FormulaC3H5N3O
  • Average mass99.091 Da
  • Monoisotopic mass99.043259 Da
  • ChemSpider ID86862

More details:

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

258-691-1 [EINECS]
28491-52-3 [RN]
3-Amino-1,2-dihydropyrazol-5-one
3-Amino-1H-pyrazol-5-ol [ACD/IUPAC Name]
3-Amino-5-hydroxypyrazole
3-Amino-5-pyrazolone
3H-Pyrazol-3-one, 5-amino-1,2-dihydro- [ACD/Index Name]
53666-79-8 [RN]
5-Amino-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
5-Amino-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

331449_ALDRICH [DBID]
AIDS017064 [DBID]
AIDS-017064 [DBID]
AIDS159921 [DBID]
AIDS-159921 [DBID]
CCRIS 4693 [DBID]
NSC 408479 [DBID]
NSC 60188 [DBID]
NSC408479 [DBID]
NSC60188 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 479.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 243.8±23.2 °C
Index of Refraction: 1.741
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.81
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.78
Polar Surface Area: 75 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 114.7±3.0 dyne/cm
Molar Volume: 61.7±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) =  -2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00019  (Modified Grain method)
    Subcooled liquid VP: 0.00139 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: -2.80 (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 :   2.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.477E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.80  (KowWin est)
  Log Kaw used:  -9.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.9377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0046  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0838
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9399
 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):  0.185 Pa (0.00139 mm Hg)
  Log Koa (Koawin est  ): 7.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  3.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000584 
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.000299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4494 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 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): 0.000939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.51
      Log Koc:  1.312 

 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: -2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+008  hours   (9.523E+006 days)
    Half-Life from Model Lake : 2.493E+009  hours   (1.039E+008 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       6.01e-005       2.52         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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