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

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

  • Molecular FormulaC19H11Cl2N5
  • Average mass380.230 Da
  • Monoisotopic mass379.039154 Da
  • ChemSpider ID5179199

More details:

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

3H-Indole, 5,7-dichloro-3-[1,2-dihydro-1-(2-naphthalenyl)-5H-tetrazol-5-ylidene]- [ACD/Index Name]
5,7-Dichlor-3-[1-(2-naphthyl)-1,2-dihydro-5H-tetrazol-5-yliden]-3H-indol [German] [ACD/IUPAC Name]
5,7-Dichloro-3-[1-(2-naphthyl)-1,2-dihydro-5H-tetrazol-5-ylidene]-3H-indole [ACD/IUPAC Name]
5,7-Dichloro-3-[1-(2-naphtyl)-1,2-dihydro-5H-tétrazol-5-ylidène]-3H-indole [French] [ACD/IUPAC Name]

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: 537.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±32.9 °C
Index of Refraction: 1.784
Molar Refractivity: 102.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 365.74
ACD/KOC (pH 5.5): 1208.26
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3485.70
ACD/KOC (pH 7.4): 11515.41
Polar Surface Area: 52 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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.03203
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4273 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.310E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -5.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3437
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0125  (months      )
   Biowin4 (Primary Survey Model) :   3.0979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7075
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0312
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 11.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.5015 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.024 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.281564 E-17 cm3/molecule-sec
      Half-Life =     0.217 Days (at 7E11 mol/cm3)
      Half-Life =      5.208 Hrs
   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    :  1.021E+006
      Log Koc:  6.009 

 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 = 3.901 (BCF = 7953)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.897E+004  hours   (1624 days)
    Half-Life from Model Lake : 4.253E+005  hours   (1.772E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0103          0.839        1000       
   Water     3.11            1.44e+003    1000       
   Soil      38.1            2.88e+003    1000       
   Sediment  58.8            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

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