ChemSpider 2D Image | 2-{[1-(3-Acetylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-cyclohexylacetamide | C17H21N5O2S

2-{[1-(3-Acetylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-cyclohexylacetamide

  • Molecular FormulaC17H21N5O2S
  • Average mass359.446 Da
  • Monoisotopic mass359.141602 Da
  • ChemSpider ID2262681

More details:

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

2-{[1-(3-Acetylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
2-{[1-(3-Acetylphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-cyclohexylacetamide [ACD/IUPAC Name]
2-{[1-(3-Acétylphényl)-1H-tétrazol-5-yl]sulfanyl}-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1-(3-acetylphenyl)-1H-tetrazol-5-yl]thio]-N-cyclohexyl- [ACD/Index Name]
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-cyclohexyl-acetamide
2-{[1-(3-acetylphenyl)-1H-tetrazol-5-yl]thio}-N-cyclohexylacetamide

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

ZINC04866244 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 98.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.49
ACD/KOC (pH 5.5): 187.26
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.50
ACD/KOC (pH 7.4): 187.26
Polar Surface Area: 115 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 258.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-012  (Modified Grain method)
    Subcooled liquid VP: 9.03E-010 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):  175.3
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -17.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7934
   Biowin2 (Non-Linear Model)     :   0.5356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0809
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1196
 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):  1.2E-007 Pa (9.03E-010 mm Hg)
  Log Koa (Koawin est  ): 19.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  4.72E+006 
   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 =  32.2372 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.981 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    :  1.559E+004
      Log Koc:  4.193 

 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 = -0.196 (BCF = 0.6374)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+016  hours   (6.469E+014 days)
    Half-Life from Model Lake : 1.694E+017  hours   (7.057E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.18e-009       7.96         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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