ChemSpider 2D Image | 5,7-Dichloro-3-[1-(2-naphthyl)-1H-tetrazol-5-yl]-1H-indole | C19H11Cl2N5

5,7-Dichloro-3-[1-(2-naphthyl)-1H-tetrazol-5-yl]-1H-indole

  • Molecular FormulaC19H11Cl2N5
  • Average mass380.230 Da
  • Monoisotopic mass379.039154 Da
  • ChemSpider ID18307198

More details:

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

1H-Indole, 5,7-dichloro-3-[1-(2-naphthalenyl)-1H-tetrazol-5-yl]- [ACD/Index Name]
5,7-Dichlor-3-[1-(2-naphthyl)-1H-tetrazol-5-yl]-1H-indol [German] [ACD/IUPAC Name]
5,7-Dichloro-3-[1-(2-naphthyl)-1H-tetrazol-5-yl]-1H-indole [ACD/IUPAC Name]
5,7-Dichloro-3-[1-(2-naphtyl)-1H-tétrazol-5-yl]-1H-indole [French] [ACD/IUPAC Name]
5-(5,7-dichloroindol-3-yl)-1-(2-naphthyl)-1,2,3,4-tetraazole
5,7-dichloro-3-(1-(naphthalen-2-yl)-1H-tetrazol-5-yl)-1H-indole
5,7-dichloro-3-(1-naphthalen-2-yl-2H-tetrazol-5-ylidene)indole
5,7-dichloro-3-[1-(2-naphthyl)-1H-tetraazol-5-yl]-1H-indole
791787-01-4 [RN]
AC1O9B57

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

ZINC00982064 [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: 659.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 352.7±34.3 °C
    Index of Refraction: 1.784
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.65
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3796.18
    ACD/KOC (pH 5.5): 12696.65
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3796.16
    ACD/KOC (pH 7.4): 12696.61
    Polar Surface Area: 59 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 244.1±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-012  (Modified Grain method)
    Subcooled liquid VP: 3.5E-010 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):  0.04764
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -13.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2017
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9457  (months      )
   Biowin4 (Primary Survey Model) :   2.9685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3245
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9228
 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):  4.67E-008 Pa (3.5E-010 mm Hg)
  Log Koa (Koawin est  ): 17.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.3 
       Octanol/air (Koa) model:  1.18E+005 
   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 =  72.9353 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.760 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    :  2.388E+007
      Log Koc:  7.378 

 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 = 2.744 (BCF = 554.9)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.611E+011  hours   (3.171E+010 days)
    Half-Life from Model Lake : 8.303E+012  hours   (3.46E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       2.81e-005       3.52         1000       
   Water     7.74            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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