ChemSpider 2D Image | MFCD00470343 | C15H14N4OS

MFCD00470343

  • Molecular FormulaC15H14N4OS
  • Average mass298.363 Da
  • Monoisotopic mass298.088837 Da
  • ChemSpider ID1290729

More details:

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

1H-Tetrazole, 5-[(2-phenoxyethyl)thio]-1-phenyl- [ACD/Index Name]
5-((2-PHENOXYETHYL)THIO)-1-PHENYL-1H-TETRAAZOLE
5-(2-Phenoxy-ethylsulfanyl)-1-phenyl-1H-tetrazole
5-[(2-Phenoxyethyl)sulfanyl]-1-phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-[(2-Phenoxyethyl)sulfanyl]-1-phenyl-1H-tetrazole [ACD/IUPAC Name]
5-[(2-Phénoxyéthyl)sulfanyl]-1-phényl-1H-tétrazole [French] [ACD/IUPAC Name]
MFCD00470343
[2-(1-phenyl-1,2,3,4-tetraazol-5-ylthio)ethoxy]benzene
304444-36-8 [RN]
5-((2-phenoxyethyl)thio)-1-phenyl-1H-tetrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/07685018 [DBID]
BAS 00161850 [DBID]
IFLab1_000830 [DBID]
MLS000056856 [DBID]
SMR000066297 [DBID]
ZINC01811374 [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: 497.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.8±29.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 86.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 197.40
    ACD/KOC (pH 5.5): 1529.71
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.40
    ACD/KOC (pH 7.4): 1529.72
    Polar Surface Area: 78 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 234.5±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  30.76
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.872E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -10.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9936
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5481
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0421 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.369E+005
      Log Koc:  5.528 

 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 = 1.654 (BCF = 45.07)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.719E+009  hours   (1.133E+008 days)
    Half-Life from Model Lake : 2.966E+010  hours   (1.236E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       5.92e-006       4.42         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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