ChemSpider 2D Image | MFCD00059715 | C3H6N2

MFCD00059715

  • Molecular FormulaC3H6N2
  • Average mass70.093 Da
  • Monoisotopic mass70.053101 Da
  • ChemSpider ID60321

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Featured data source



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

109-98-8 [RN]
1H-Pyrazole, 4,5-dihydro- [ACD/Index Name]
203-725-2 [EINECS]
252-878-1 [EINECS]
36118-45-3 [RN]
4,5-Dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
4,5-Dihydro-1H-pyrazole [ACD/IUPAC Name]
4,5-Dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
MFCD00059715
[109-98-8]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W1YN47L98V [DBID]
UNII:W1YN47L98V [DBID]
UNII-W1YN47L98V [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      771 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 109988; 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: 144.0±9.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 40.9±18.7 °C
Index of Refraction: 1.568
Molar Refractivity: 19.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.82
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.92
Polar Surface Area: 24 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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  144 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.167e+005
       log Kow used: 0.08 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.8822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0443  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5555
   Biowin6 (MITI Non-Linear Model):   0.6997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6355
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  647 Pa (4.85 mm Hg)
  Log Koa (Koawin est  ): 3.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-009 
       Octanol/air (Koa) model:  6.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-007 
       Mackay model           :  3.71E-007 
       Octanol/air (Koa) model:  4.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2693 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.4
      Log Koc:  1.829 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.04  hours   (1.752 days)
    Half-Life from Model Lake :      528.9  hours   (22.04 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.619           3.55         1000       
   Water     48.3            360          1000       
   Soil      51              720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 315 hr




                    

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