Found 1412 results

Search term: MF = 'C_{12}H_{10}N_{6}O'
ChemSpider 2D Image | 5-[(2E)-2-(1H-Indol-3-ylmethylene)hydrazino]-1,2,4-triazin-3-ol | C12H10N6O

5-[(2E)-2-(1H-Indol-3-ylmethylene)hydrazino]-1,2,4-triazin-3-ol

  • Molecular FormulaC12H10N6O
  • Average mass254.247 Da
  • Monoisotopic mass254.091614 Da
  • ChemSpider ID12250751

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-3-carboxaldehyde, 3-[2-(2,3-dihydro-3-oxo-1,2,4-triazin-5-yl)hydrazone] [ACD/Index Name]
5-[(2E)-2-(1H-Indol-3-ylmethylen)hydrazino]-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
5-[(2E)-2-(1H-Indol-3-ylmethylene)hydrazino]-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
5-[(2E)-2-(1H-Indol-3-ylméthylène)hydrazino]-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
5-[(2E)-2-(1H-Indol-3-ylmethylene)hydrazino]-1,2,4-triazin-3-ol
(E)-5-(2-((1H-indol-3-yl)methylene)hydrazinyl)-1,2,4-triazin-3(2H)-one
(E)-5-(2-((1H-indol-3-yl)methylene)hydrazinyl)-1,2,4-triazin-3-ol
292161-46-7 [RN]
5-[((1E)-2-indol-3-yl-1-azavinyl)amino]-2H-1,2,4-triazin-3-one
5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,2,4-triazin-3-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.777
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.02
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 45.67
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.46
    ACD/KOC (pH 7.4): 45.61
    Polar Surface Area: 94 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 68.7±7.0 dyne/cm
    Molar Volume: 165.8±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.93E-009 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):  696.8
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63374 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.390E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.3540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0005
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 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):  1.19E-006 Pa (8.93E-009 mm Hg)
  Log Koa (Koawin est  ): 13.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.3262 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.701 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.743E+005
      Log Koc:  5.241 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.243E+011  hours   (3.851E+010 days)
    Half-Life from Model Lake : 1.008E+013  hours   (4.201E+011 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       2.04e-006       0.957        1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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