ChemSpider 2D Image | 5-[2-(3,4-Dimethyl-phenoxy)-ethylsulfanyl]-1-phenyl-1H-tetrazole | C17H18N4OS

5-[2-(3,4-Dimethyl-phenoxy)-ethylsulfanyl]-1-phenyl-1H-tetrazole

  • Molecular FormulaC17H18N4OS
  • Average mass326.416 Da
  • Monoisotopic mass326.120117 Da
  • ChemSpider ID2053016

More details:

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

1H-Tetrazole, 5-[[2-(3,4-dimethylphenoxy)ethyl]thio]-1-phenyl- [ACD/Index Name]
5-[2-(3,4-Dimethyl-phenoxy)-ethylsulfanyl]-1-phenyl-1H-tetrazole
5-{[2-(3,4-Dimethylphenoxy)ethyl]sulfanyl}-1-phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-{[2-(3,4-Dimethylphenoxy)ethyl]sulfanyl}-1-phenyl-1H-tetrazole [ACD/IUPAC Name]
5-{[2-(3,4-Diméthylphénoxy)éthyl]sulfanyl}-1-phényl-1H-tétrazole [French] [ACD/IUPAC Name]
1,2-dimethyl-4-[2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))ethoxy]benzene
5-([2-(3,4-DIMETHYLPHENOXY)ETHYL]THIO)-1-PHENYL-1H-TETRAZOLE
5-{[2-(3,4-dimethylphenoxy)ethyl]thio}-1-phenyl-1H-tetrazole

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

A2155/0090514 [DBID]
BAS 01181857 [DBID]
ZINC03108167 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.1±30.7 °C
Index of Refraction: 1.638
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 780.24
ACD/KOC (pH 5.5): 4091.26
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 780.24
ACD/KOC (pH 7.4): 4091.29
Polar Surface Area: 78 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 264.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  2.443
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.859E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -10.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9615
   Biowin2 (Non-Linear Model)     :   0.9728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2227
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 14.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6277 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.022E+005
      Log Koc:  5.955 

 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 = 2.497 (BCF = 313.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.335E+009  hours   (9.73E+007 days)
    Half-Life from Model Lake : 2.547E+010  hours   (1.061E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       1.71e-005       2.43         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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