ChemSpider 2D Image | 1-[3-(5-Thioxo-2,5-dihydro-1H-tetrazol-1-yl)phenyl]ethanone | C9H8N4OS

1-[3-(5-Thioxo-2,5-dihydro-1H-tetrazol-1-yl)phenyl]ethanone

  • Molecular FormulaC9H8N4OS
  • Average mass220.251 Da
  • Monoisotopic mass220.041885 Da
  • ChemSpider ID3956794

More details:

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

1-[3-(5-Thioxo-2,5-dihydro-1H-tetrazol-1-yl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[3-(5-Thioxo-2,5-dihydro-1H-tetrazol-1-yl)phenyl]ethanone [ACD/IUPAC Name]
1-[3-(5-Thioxo-2,5-dihydro-1H-tétrazol-1-yl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
1-[3-(5-mercapto-1H-tetrazol-1-yl)phenyl]ethanone
1-[3-(5-Mercapto-tetrazol-1-yl)-phenyl]-ethanone
1-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]ethanone
4N5
872473-32-0 [RN]
ethanone, 1-[3-(5-mercapto-1H-tetrazol-1-yl)phenyl]
More...

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

ASN 12878945 [DBID]
ZINC04937046 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 344.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 161.9±28.4 °C
    Index of Refraction: 1.729
    Molar Refractivity: 60.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 4.07
    ACD/KOC (pH 5.5): 94.98
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.07
    ACD/KOC (pH 7.4): 94.98
    Polar Surface Area: 89 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 150.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    Subcooled liquid VP: 8.13E-007 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):  104.2
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  568.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.812E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -6.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6495
   Biowin2 (Non-Linear Model)     :   0.3608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1651
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 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):  0.000108 Pa (8.13E-007 mm Hg)
  Log Koa (Koawin est  ): 9.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.00209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3356 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.730 (BCF = 5.371)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.394E+005  hours   (1.414E+004 days)
    Half-Life from Model Lake : 3.703E+006  hours   (1.543E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0352          3.76         1000       
   Water     14.4            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.295           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement