ChemSpider 2D Image | 1,2-Diethyl-4-pyrazolidinamine | C7H17N3

1,2-Diethyl-4-pyrazolidinamine

  • Molecular FormulaC7H17N3
  • Average mass143.230 Da
  • Monoisotopic mass143.142242 Da
  • ChemSpider ID486116

More details:






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

1,2-Diethyl-4-pyrazolidinamin [German] [ACD/IUPAC Name]
1,2-Diethyl-4-pyrazolidinamine [ACD/IUPAC Name]
1,2-Diéthyl-4-pyrazolidinamine [French] [ACD/IUPAC Name]
1,2-Diethylpyrazolidin-4-amine
4-AMINO-1,2-DIETHYLPYRAZOLIDINE
4-Pyrazolidinamine, 1,2-diethyl- [ACD/Index Name]
1,2-DIETHYLPYRAZOLIDIN-4-AMINE(WXG02054)
70180-92-6 [RN]
MFCD00012084

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

Density: 0.9±0.1 g/cm3
Boiling Point: 201.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 63.9±0.0 °C
Index of Refraction: 1.474
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -4.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 33 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 153.6±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.127  (Modified Grain method)
    Subcooled liquid VP: 0.179 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: -0.70 (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 :   3.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -8.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8332
   Biowin2 (Non-Linear Model)     :   0.8894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9071  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4709
   Biowin6 (MITI Non-Linear Model):   0.3424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7056
 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):  23.9 Pa (0.179 mm Hg)
  Log Koa (Koawin est  ): 8.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  3.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  0.00269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8518 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  347.6
      Log Koc:  2.541 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+007  hours   (8.224E+005 days)
    Half-Life from Model Lake : 2.153E+008  hours   (8.972E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000832        1.27         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr




                    

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