ChemSpider 2D Image | 6-Methyl-3-[(2Z)-2-(2-pentanylidene)hydrazino]-5H-[1,2,4]triazino[5,6-b]indole | C15H18N6

6-Methyl-3-[(2Z)-2-(2-pentanylidene)hydrazino]-5H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC15H18N6
  • Average mass282.344 Da
  • Monoisotopic mass282.159302 Da
  • ChemSpider ID4912265

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Pentanone, 2-(6-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)hydrazone, (2Z)- [ACD/Index Name]
6-Methyl-3-[(2Z)-2-(2-pentanyliden)hydrazino]-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
6-Methyl-3-[(2Z)-2-(2-pentanylidene)hydrazino]-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
6-Méthyl-3-[(2Z)-2-(2-pentanylidène)hydrazino]-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
((1Z)-2-methyl-1-azapent-1-enyl)(6-methyl(1,2,4-triazino[5,6-b]indol-3-yl))amine
N-(1-Methyl-butylidene)-N'-(8-methyl-9H-1,3,4,9-tetraaza-fluoren-2-yl)-hydrazine

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

A1769/0074976 [DBID]
ZINC05307711 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 501.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.1±27.9 °C
Index of Refraction: 1.689
Molar Refractivity: 81.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 73.66
ACD/KOC (pH 5.5): 630.55
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 134.24
ACD/KOC (pH 7.4): 1149.08
Polar Surface Area: 79 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 214.2±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-007 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):  4.1
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.800E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -7.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4340
   Biowin2 (Non-Linear Model)     :   0.0886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1198
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2070
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.00502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0324 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.238E+004
      Log Koc:  4.510 

 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 = 1.526 (BCF = 33.55)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+006  hours   (4.417E+004 days)
    Half-Life from Model Lake : 1.157E+007  hours   (4.819E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.026           1.26         1000       
   Water     16.3            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.291           8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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