ChemSpider 2D Image | N-(2-Butoxyphenyl)-2-{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]sulfanyl}acetamide | C17H25N5O2S

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

  • Molecular FormulaC17H25N5O2S
  • Average mass363.478 Da
  • Monoisotopic mass363.172882 Da
  • ChemSpider ID2491300

More details:

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

Acetamide, N-(2-butoxyphenyl)-2-[[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
N-(2-Butoxyphenyl)-2-{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Butoxyphenyl)-2-{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Butoxyphényl)-2-{[1-(2-méthyl-2-propanyl)-1H-tétrazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
2-[1-(tert-butyl)(1,2,3,4-tetraazol-5-ylthio)]-N-(2-butoxyphenyl)acetamide
N-(2-Butoxy-phenyl)-2-(1-tert-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
N-(2-butoxyphenyl)-2-[(1-tert-butyl-1H-tetrazol-5-yl)sulfanyl]acetamide
N-(2-butoxyphenyl)-2-[(1-tert-butyl-1H-tetrazol-5-yl)thio]acetamide

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

A3109/0131703 [DBID]
MLS000045668 [DBID]
SMR000027625 [DBID]
ZINC03624474 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.18
ACD/KOC (pH 5.5): 1334.83
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.20
ACD/KOC (pH 7.4): 1334.94
Polar Surface Area: 107 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 299.0±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-011  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  24.02
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8411
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2524
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8018
 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):  9.19E-007 Pa (6.89E-009 mm Hg)
  Log Koa (Koawin est  ): 15.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2044 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.333E+004
      Log Koc:  4.727 

 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 = 1.401 (BCF = 25.15)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+011  hours   (4.515E+009 days)
    Half-Life from Model Lake : 1.182E+012  hours   (4.926E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.56e-005       8.5          1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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