ChemSpider 2D Image | hexanoic acid, 6-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]-, hydrazide | C9H16N6O3

hexanoic acid, 6-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]-, hydrazide

  • Molecular FormulaC9H16N6O3
  • Average mass256.262 Da
  • Monoisotopic mass256.128387 Da
  • ChemSpider ID1269642

More details:

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

6-[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]hexanehydrazide [ACD/IUPAC Name]
6-[(3,5-Dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)amino]hexanehydrazide [French] [ACD/IUPAC Name]
6-[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]hexanhydrazid [German] [ACD/IUPAC Name]
Hexanoic acid, 6-[(2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazin-6-yl)amino]-, hydrazide [ACD/Index Name]
hexanoic acid, 6-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]-, hydrazide
307505-91-5 [RN]
6-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)hexanehydrazide
6-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]hexanehydrazide
6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]hexanehydrazide

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

ZINC01747397 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.684
    Molar Refractivity: 61.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -3.04
    ACD/LogD (pH 5.5): -2.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.52
    ACD/LogD (pH 7.4): -2.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 138 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 72.2±7.0 dyne/cm
    Molar Volume: 161.2±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) =  -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-014  (Modified Grain method)
    Subcooled liquid VP: 1.63E-011 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):  5.516e+004
       log Kow used: -2.01 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.01  (KowWin est)
  Log Kaw used:  -19.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6255
   Biowin2 (Non-Linear Model)     :   0.3474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1762
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9660
 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):  2.17E-009 Pa (1.63E-011 mm Hg)
  Log Koa (Koawin est  ): 17.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+003 
       Octanol/air (Koa) model:  6.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3521 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.6
      Log Koc:  2.419 

 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: -2.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.101E+018  hours   (4.589E+016 days)
    Half-Life from Model Lake : 1.201E+019  hours   (5.006E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.23e-009       2.87         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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