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Search term: FZCBSLLNILCXEW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-Butyl-2-hydrazinopyridine | C9H15N3

5-Butyl-2-hydrazinopyridine

  • Molecular FormulaC9H15N3
  • Average mass165.236 Da
  • Monoisotopic mass165.126602 Da
  • ChemSpider ID112037

More details:

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

5-Butyl-2-hydrazinopyridin [German] [ACD/IUPAC Name]
5-Butyl-2-hydrazinopyridine [ACD/IUPAC Name]
5-Butyl-2-hydrazinopyridine [French] [ACD/IUPAC Name]
Pyridine, 5-butyl-2-hydrazinyl- [ACD/Index Name]
2(1H)-Pyridinone, 5-butyl-, hydrazone
2-hydrazino-5-n-butylpyridine
2-HYDRAZINYL-5-N-BUTYLPYRIDINE
5-butyl-2-hydrazinylpyridine
96611-31-3 [RN]
Cgp 18137A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cgp 18137 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 317.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 145.8±24.6 °C
Index of Refraction: 1.581
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 41.52
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.30
ACD/KOC (pH 7.4): 156.63
Polar Surface Area: 51 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 155.1±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    Subcooled liquid VP: 0.00534 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):  748.1
       log Kow used: 2.27 (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 :   2.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.766E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -8.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6774
   Biowin2 (Non-Linear Model)     :   0.8092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1177
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7238
 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):  0.712 Pa (0.00534 mm Hg)
  Log Koa (Koawin est  ): 11.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-006 
       Octanol/air (Koa) model:  0.0416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000152 
       Mackay model           :  0.000337 
       Octanol/air (Koa) model:  0.769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7399 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  921.2
      Log Koc:  2.964 

 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 = 1.047 (BCF = 11.13)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.798E+007  hours   (1.166E+006 days)
    Half-Life from Model Lake : 3.052E+008  hours   (1.272E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000499        18.7         1000       
   Water     20.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 736 hr

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