ChemSpider 2D Image | 2-{[1-(2,5-Dimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide | C14H14N6OS2

2-{[1-(2,5-Dimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC14H14N6OS2
  • Average mass346.431 Da
  • Monoisotopic mass346.067047 Da
  • ChemSpider ID4991701

More details:

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

2-{[1-(2,5-Dimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-{[1-(2,5-Dimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-{[1-(2,5-Diméthylphényl)-1H-tétrazol-5-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1-(2,5-dimethylphenyl)-1H-tetrazol-5-yl]thio]-N-2-thiazolyl- [ACD/Index Name]
2-((1-(2,5-dimethylphenyl)-1H-tetrazol-5-yl)thio)-N-(thiazol-2-yl)acetamide
2-[1-(2,5-dimethylphenyl)(1,2,3,4-tetraazol-5-ylthio)]-N-(1,3-thiazol-2-yl)acetamide
2-[1-(2,5-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-thiazol-2-yl-acetamide
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
2-{[1-(2,5-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
874467-42-2 [RN]

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

ASN 11847676 [DBID]
ZINC05015430 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.755
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.71
    ACD/KOC (pH 5.5): 677.06
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 25.93
    ACD/KOC (pH 7.4): 275.58
    Polar Surface Area: 139 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 63.5±7.0 dyne/cm
    Molar Volume: 231.4±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-009 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):  54.08
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1572.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.248E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -18.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9021
   Biowin2 (Non-Linear Model)     :   0.8738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2297  (months      )
   Biowin4 (Primary Survey Model) :   3.4163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0184
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9265
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 21.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  3.52E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1360 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.99E+004
      Log Koc:  4.954 

 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 = 1.176 (BCF = 15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+017  hours   (9.661E+015 days)
    Half-Life from Model Lake : 2.529E+018  hours   (1.054E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       3.81e-011       9.82         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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