ChemSpider 2D Image | 1-(4-Chloro-phenyl)-1H-tetrazole-5-thiol | C7H5ClN4S

1-(4-Chloro-phenyl)-1H-tetrazole-5-thiol

  • Molecular FormulaC7H5ClN4S
  • Average mass212.659 Da
  • Monoisotopic mass211.992340 Da
  • ChemSpider ID915400

More details:

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

1-(4-Chlorophenyl)-1,2-dihydro-5H-tetrazole-5-thione [ACD/IUPAC Name]
1-(4-Chlorophényl)-1,2-dihydro-5H-tétrazole-5-thione [French] [ACD/IUPAC Name]
1-(4-Chloro-phenyl)-1H-tetrazole-5-thiol
1-(4-Chlorphenyl)-1,2-dihydro-5H-tetrazol-5-thion [German] [ACD/IUPAC Name]
27143-76-6 [RN]
5H-Tetrazole-5-thione, 1-(4-chlorophenyl)-1,2-dihydro- [ACD/Index Name]
1-(4-chlorophenyl)-1,2,3,4-tetraazole-5-thiol
1-(4-chlorophenyl)-1,4-dihydro-5H-tetraazole-5-thione
1-(4-chlorophenyl)-1,4-dihydro-5H-tetrazole-5-thione
1-(4-chlorophenyl)-1H-1,2,3,4-tetrazole-5-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-693/00947017 [DBID]
BAS 04307880 [DBID]
ZINC00247857 [DBID]
ZINC00780605 [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: 293.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 131.2±27.9 °C
    Index of Refraction: 1.775
    Molar Refractivity: 54.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.33
    ACD/KOC (pH 5.5): 268.19
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.33
    ACD/KOC (pH 7.4): 268.19
    Polar Surface Area: 72 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 60.7±7.0 dyne/cm
    Molar Volume: 131.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 3.79E-006 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):  17.17
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4639
   Biowin2 (Non-Linear Model)     :   0.1164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2545
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 8.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  4.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.00374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6253 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.3
      Log Koc:  1.053 

 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 = 2.312 (BCF = 205.2)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      822.5  hours   (34.27 days)
    Half-Life from Model Lake :       9094  hours   (378.9 days)

 Removal In Wastewater Treatment:
    Total removal:              26.17  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.83  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           3.85         1000       
   Water     16.8            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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