ChemSpider 2D Image | 5-hex-1-ynylnicotinohydrazide | C12H15N3O

5-hex-1-ynylnicotinohydrazide

  • Molecular FormulaC12H15N3O
  • Average mass217.267 Da
  • Monoisotopic mass217.121506 Da
  • ChemSpider ID2018181

More details:

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

306935-32-0 [RN]
3-Pyridinecarboxylic acid, 5-(1-hexyn-1-yl)-, hydrazide [ACD/Index Name]
5-(1-Hexin-1-yl)nicotinohydrazid [German] [ACD/IUPAC Name]
5-(1-Hexyn-1-yl)-3-pyridinecarboxylic acid hydrazide
5-(1-Hexyn-1-yl)nicotinohydrazide [ACD/IUPAC Name]
5-(1-Hexyn-1-yl)nicotinohydrazide [French] [ACD/IUPAC Name]
5-(Hex-1-yn-1-yl)nicotinohydrazide
5-hex-1-ynylnicotinohydrazide
5-HEX-1-YNYLPYRIDINE-3-CARBOHYDRAZIDE
[306935-32-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004834 [DBID]
ZINC02570482 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.573
    Molar Refractivity: 62.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 4.02
    ACD/KOC (pH 5.5): 94.14
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.02
    ACD/KOC (pH 7.4): 94.23
    Polar Surface Area: 68 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 189.4±5.0 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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 5.14E-006 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):  1962
       log Kow used: 1.47 (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 :   4.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -12.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5980
   Biowin2 (Non-Linear Model)     :   0.5322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8032  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1674
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8715
 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):  0.000685 Pa (5.14E-006 mm Hg)
  Log Koa (Koawin est  ): 14.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00438 
       Octanol/air (Koa) model:  42.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4547 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3608
      Log Koc:  3.557 

 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 = 0.435 (BCF = 2.722)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.075E+011  hours   (8.644E+009 days)
    Half-Life from Model Lake : 2.263E+012  hours   (9.43E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.05e-007       6.98         1000       
   Water     29.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 649 hr

    Click to predict properties on the Chemicalize site


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