ChemSpider 2D Image | 1-(1-Naphthylmethyl)-3-[(E)-(phenylhydrazono)methyl]-1H-indole | C26H21N3

1-(1-Naphthylmethyl)-3-[(E)-(phenylhydrazono)methyl]-1H-indole

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID21264060

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(1-Naphthylmethyl)-3-[(E)-(phenylhydrazono)methyl]-1H-indol [German] [ACD/IUPAC Name]
1-(1-Naphthylmethyl)-3-[(E)-(phenylhydrazono)methyl]-1H-indole [ACD/IUPAC Name]
1-(1-Naphtylméthyl)-3-[(E)-(phénylhydrazono)méthyl]-1H-indole [French] [ACD/IUPAC Name]
1H-Indole-3-carboxaldehyde, 1-(1-naphthalenylmethyl)-, 2-phenylhydrazone [ACD/Index Name]
1-(1-naphthylmethyl)-1H-indole-3-carbaldehyde phenylhydrazone
1-(NAPHTHALEN-1-YLMETHYL)-3-[(1E)-(2-PHENYLHYDRAZIN-1-YLIDENE)METHYL]INDOLE
1-(naphthalen-1-ylmethyl)-3-[(E)-(2-phenylhydrazinylidene)methyl]-1H-indole
1-[(NAPHTHALEN-1-YL)METHYL]-3-[(1E)-(2-PHENYLHYDRAZIN-1-YLIDENE)METHYL]-1H-INDOLE
860614-86-4 [RN]
N-(1-Naphthalen-1-ylmethyl-1H-indol-3-ylmethylene)-N'-phenyl-hydrazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 616.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 326.7±29.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 119.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.50
    ACD/LogD (pH 5.5): 6.58
    ACD/BCF (pH 5.5): 59120.88
    ACD/KOC (pH 5.5): 90610.31
    ACD/LogD (pH 7.4): 6.58
    ACD/BCF (pH 7.4): 59128.41
    ACD/KOC (pH 7.4): 90621.86
    Polar Surface Area: 29 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 328.5±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.0006472
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.344E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6969
   Biowin2 (Non-Linear Model)     :   0.3719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3306
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5423
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 16.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  2.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.5320 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.116E+007
      Log Koc:  7.494 

 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 = 4.454 (BCF = 2.843e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.952E+007  hours   (4.147E+006 days)
    Half-Life from Model Lake : 1.086E+009  hours   (4.524E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.0111          1.05         1000       
   Water     2.26            900          1000       
   Soil      34              1.8e+003     1000       
   Sediment  63.7            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

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