ChemSpider 2D Image | 1H-Pyrazol-1-ol | C3H4N2O

1H-Pyrazol-1-ol

  • Molecular FormulaC3H4N2O
  • Average mass84.077 Da
  • Monoisotopic mass84.032364 Da
  • ChemSpider ID2284632

More details:






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

1H-Pyrazol-1-ol [ACD/IUPAC Name]
1H-Pyrazol-1-ol [German] [ACD/IUPAC Name]
1H-Pyrazol-1-ol [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-hydroxy- [ACD/Index Name]
1-Hydroxy-1H-pyrazole
1-hydroxypyrazole
279-854-3 [EINECS]
81945-73-5 [RN]
[81945-73-5] [RN]
1H-pyrazolol
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15532]
    • Safety:

      20/21/22 Novochemy [NC-15532]
      20/21/36/37/39 Novochemy [NC-15532]
      GHS07; GHS09 Novochemy [NC-15532]
      H304; H332 Novochemy [NC-15532]
      P305+P351+P338; P376; P270 Novochemy [NC-15532]
      R22 Novochemy [NC-15532]
      Warning Novochemy [NC-15532]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 242.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 100.3±22.6 °C
Index of Refraction: 1.588
Molar Refractivity: 21.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.54
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.47
Polar Surface Area: 38 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 64.5±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.942e+005
       log Kow used: -0.42 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0134  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4867
   Biowin6 (MITI Non-Linear Model):   0.6127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  160 Pa (1.2 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-007 
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1400 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  5E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       1074  hours   (44.77 days)
    Half-Life from Model Lake :  1.18E+004  hours   (491.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.917           7.1          1000       
   Water     47.4            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 348 hr




                    

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