ChemSpider 2D Image | 4,5-Dihydro-3H-pyrazole | C3H6N2

4,5-Dihydro-3H-pyrazole

  • Molecular FormulaC3H6N2
  • Average mass70.093 Da
  • Monoisotopic mass70.053101 Da
  • ChemSpider ID457111

More details:






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

3H-Pyrazole, 4,5-dihydro- [ACD/Index Name]
4,5-Dihydro-3H-pyrazol [German] [ACD/IUPAC Name]
4,5-Dihydro-3H-pyrazole [ACD/IUPAC Name]
4,5-Dihydro-3H-pyrazole [French] [ACD/IUPAC Name]
1-Pyrazoline
2721-43-9 [RN]
3H-PYRAZOLE,4,5-DIHYDRO-
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      697 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2721439; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 57.7±7.0 °C at 760 mmHg
Vapour Pressure: 228.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.8±3.0 kJ/mol
Flash Point: -20.7±19.0 °C
Index of Refraction: 1.568
Molar Refractivity: 19.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 36.89
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 36.89
Polar Surface Area: 25 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 60.9±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  41.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  877.5
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6875.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.383E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -2.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4723
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5169
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  5.29E+003 Pa (39.7 mm Hg)
  Log Koa (Koawin est  ): 4.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-010 
       Octanol/air (Koa) model:  5.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-008 
       Mackay model           :  4.53E-008 
       Octanol/air (Koa) model:  4.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3748 E-12 cm3/molecule-sec
      Half-Life =     4.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.417
      Log Koc:  0.925 

 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 = 0.883 (BCF = 7.646)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000136 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.458  hours
    Half-Life from Model Lake :      118.8  hours   (4.952 days)

 Removal In Wastewater Treatment:
    Total removal:               8.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                6.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.9             108          1000       
   Water     28.7            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 530 hr




                    

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