ChemSpider 2D Image | N-(4-ISOPROPYL-PHENYL)-2-(1-PHENYL-1H-TETRAZOL-5-YLSULFANYL)-ACETAMIDE | C18H19N5OS

N-(4-ISOPROPYL-PHENYL)-2-(1-PHENYL-1H-TETRAZOL-5-YLSULFANYL)-ACETAMIDE

  • Molecular FormulaC18H19N5OS
  • Average mass353.441 Da
  • Monoisotopic mass353.131042 Da
  • ChemSpider ID851890

More details:

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

Acetamide, N-[4-(1-methylethyl)phenyl]-2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
MFCD00716663 [MDL number]
N-(4-ISOPROPYL-PHENYL)-2-(1-PHENYL-1H-TETRAZOL-5-YLSULFANYL)-ACETAMIDE
N-(4-Isopropylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Isopropylphényl)-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[4-(propan-2-yl)phenyl]acetamide
2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]-N-[4-(propan-2-yl)phenyl]acetamide
311315-77-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1200/0055270 [DBID]
AG-205/36484049 [DBID]
ZINC00628926 [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: 1.662
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 183.69
    ACD/KOC (pH 5.5): 1452.93
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.70
    ACD/KOC (pH 7.4): 1452.96
    Polar Surface Area: 98 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 276.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  14.74
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.549E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9722
   Biowin2 (Non-Linear Model)     :   0.9551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0983
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5870
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 18.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  6.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7122 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.805 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    :  3.058E+005
      Log Koc:  5.485 

 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 = 1.647 (BCF = 44.33)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+014  hours   (4.327E+012 days)
    Half-Life from Model Lake : 1.133E+015  hours   (4.72E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       7.44e-008       9.61         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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