ChemSpider 2D Image | 4-Chlorobenzyl 1-(2-chlorophenyl)-1H-tetraazol-5-yl sulfide | C14H10Cl2N4S

4-Chlorobenzyl 1-(2-chlorophenyl)-1H-tetraazol-5-yl sulfide

  • Molecular FormulaC14H10Cl2N4S
  • Average mass337.227 Da
  • Monoisotopic mass336.000336 Da
  • ChemSpider ID504497

More details:

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

1H-Tetrazole, 1-(2-chlorophenyl)-5-[[(4-chlorophenyl)methyl]thio]- [ACD/Index Name]
4-Chlorobenzyl 1-(2-chlorophenyl)-1H-tetraazol-5-yl sulfide
5-[(4-Chlorbenzyl)sulfanyl]-1-(2-chlorphenyl)-1H-tetrazol [German] [ACD/IUPAC Name]
5-[(4-Chlorobenzyl)sulfanyl]-1-(2-chlorophenyl)-1H-tetrazole [ACD/IUPAC Name]
5-[(4-Chlorobenzyl)sulfanyl]-1-(2-chlorophényl)-1H-tétrazole [French] [ACD/IUPAC Name]
5-[(4-chlorobenzyl)thio]-1-(2-chlorophenyl)-1H-1,2,3,4-tetraazole
5-[(4-Chlorobenzyl)thio]-1-(2-chlorophenyl)-1H-1,2,3,4-tetrazole
1-(2-CHLOROPHENYL)-5-[(4-CHLOROPHENYL)METHYLSULFANYL]TETRAZOLE

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

ZINC01041888 [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: 512.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.0±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 89.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2462.60
ACD/KOC (pH 5.5): 9314.42
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2462.61
ACD/KOC (pH 7.4): 9314.45
Polar Surface Area: 69 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 230.5±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  1.508
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.551E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2222
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0407  (months      )
   Biowin4 (Primary Survey Model) :   3.0305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2687
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7392
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 14.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  43.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5900 E-12 cm3/molecule-sec
      Half-Life =     1.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.166E+006
      Log Koc:  6.067 

 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 = 2.627 (BCF = 424)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.746E+008  hours   (1.561E+007 days)
    Half-Life from Model Lake : 4.087E+009  hours   (1.703E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       4.46e-005       24.2         1000       
   Water     8.03            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.2             1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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