ChemSpider 2D Image | 1-(1-Naphthyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone | C19H14N4OS

1-(1-Naphthyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone

  • Molecular FormulaC19H14N4OS
  • Average mass346.406 Da
  • Monoisotopic mass346.088837 Da
  • ChemSpider ID515741

More details:

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

1-(1-Naphthyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(1-Naphthyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(1-Naphtyl)-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-Naphthalen-1-yl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
Ethanone, 1-(1-naphthalenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
1-(1-Naphthyl)-2-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]ethanone
1-(1-naphthyl)-2-[(1-phenyl-1H-tetrazol-5-yl)thio]ethanone
1-(naphthalen-1-yl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
1-naphthalen-1-yl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
1-naphthyl-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2736/0116180 [DBID]
EU-0086340 [DBID]
ZINC00036320 [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: 589.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.0±30.7 °C
    Index of Refraction: 1.707
    Molar Refractivity: 101.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.43
    ACD/KOC (pH 5.5): 2400.40
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 370.43
    ACD/KOC (pH 7.4): 2400.41
    Polar Surface Area: 86 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 261.1±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-011  (Modified Grain method)
    Subcooled liquid VP: 9.11E-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):  9.12
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.613E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -13.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7175
   Biowin2 (Non-Linear Model)     :   0.3626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4568
 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):  1.21E-006 Pa (9.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47 
       Octanol/air (Koa) model:  1.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1863 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.509E+005
      Log Koc:  5.930 

 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 = 1.033 (BCF = 10.79)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+012  hours   (5.392E+010 days)
    Half-Life from Model Lake : 1.412E+013  hours   (5.883E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       9.01e-007       8.8          1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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