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ChemSpider 2D Image | 2-{[1-(2-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2-methyl-2-propanyl)acetamide | C15H21N5O2S

2-{[1-(2-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC15H21N5O2S
  • Average mass335.424 Da
  • Monoisotopic mass335.141602 Da
  • ChemSpider ID1199926

More details:

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

2-{[1-(2-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-{[1-(2-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-{[1-(2-Éthoxyphényl)-1H-tétrazol-5-yl]sulfanyl}-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(1,1-dimethylethyl)-2-[[1-(2-ethoxyphenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
N-tert-Butyl-2-[1-(2-ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide

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

ASN 05682714 [DBID]
ZINC01357505 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 92.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.61
ACD/KOC (pH 5.5): 324.35
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.61
ACD/KOC (pH 7.4): 324.35
Polar Surface Area: 107 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 266.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.77E-008 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):  252.5
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4447.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.849E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -15.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.8118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1335  (months      )
   Biowin4 (Primary Survey Model) :   3.4929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2371
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5360
 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):  2.36E-006 Pa (1.77E-008 mm Hg)
  Log Koa (Koawin est  ): 17.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27 
       Octanol/air (Koa) model:  8.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6463 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.962E+004
      Log Koc:  4.843 

 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 = 0.632 (BCF = 4.286)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.701E+014  hours   (1.125E+013 days)
    Half-Life from Model Lake : 2.947E+015  hours   (1.228E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.36e-009       7.63         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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