ChemSpider 2D Image | 3-{2-[(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)methylene]hydrazino}-5H-[1,2,4]triazino[5,6-b]indole | C27H23N7O

3-{2-[(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)methylene]hydrazino}-5H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC27H23N7O
  • Average mass461.518 Da
  • Monoisotopic mass461.196411 Da
  • ChemSpider ID5210541

More details:

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

1H-Indole-3-carboxaldehyde, 5-methoxy-2-methyl-1-(phenylmethyl)-, 2-(5H-1,2,4-triazino[5,6-b]indol-3-yl)hydrazone [ACD/Index Name]
3-{2-[(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)methylen]hydrazino}-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
3-{2-[(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)methylene]hydrazino}-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
3-{2-[(1-Benzyl-5-méthoxy-2-méthyl-1H-indol-3-yl)méthylène]hydrazino}-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 761.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 414.1±35.7 °C
Index of Refraction: 1.726
Molar Refractivity: 135.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4313.75
ACD/KOC (pH 5.5): 12793.51
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4825.44
ACD/KOC (pH 7.4): 14311.05
Polar Surface Area: 93 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 339.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-017  (Modified Grain method)
    Subcooled liquid VP: 9.18E-014 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):  0.02063
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -14.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8425
   Biowin2 (Non-Linear Model)     :   0.7464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0683  (months      )
   Biowin4 (Primary Survey Model) :   3.1953  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3906
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3385
 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):  1.22E-011 Pa (9.18E-014 mm Hg)
  Log Koa (Koawin est  ): 18.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+005 
       Octanol/air (Koa) model:  1.26E+006 
   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 = 208.6847 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  1.349E+009
      Log Koc:  9.130 

 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 = 2.614 (BCF = 411.3)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+013  hours   (5.494E+011 days)
    Half-Life from Model Lake : 1.438E+014  hours   (5.993E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00764         1.23         1000       
   Water     9.11            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  5.63            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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