ChemSpider 2D Image | N-(4-Chlorophenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide | C15H12ClN5OS

N-(4-Chlorophenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide

  • Molecular FormulaC15H12ClN5OS
  • Average mass345.807 Da
  • Monoisotopic mass345.045105 Da
  • ChemSpider ID645593

More details:

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

Acetamide, N-(4-chlorophenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
N-(4-Chlorophenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
353257-33-7 [RN]
AC1LEN07
AC1Q3JO6
AGN-PC-0JVPHV
CHEMBL1500370
HMS2407J07
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31689002 [DBID]
MLS000111971 [DBID]
SMR000107889 [DBID]
ZINC00172356 [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: 1.710
    Molar Refractivity: 93.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.68
    ACD/KOC (pH 5.5): 1248.84
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 148.68
    ACD/KOC (pH 7.4): 1248.80
    Polar Surface Area: 98 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 239.3±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  80.84
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.781E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -15.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7387
   Biowin2 (Non-Linear Model)     :   0.6395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1962  (months      )
   Biowin4 (Primary Survey Model) :   3.3938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0605
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7488
 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):  3.45E-007 Pa (2.59E-009 mm Hg)
  Log Koa (Koawin est  ): 18.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69 
       Octanol/air (Koa) model:  2.59E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1212 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+005
      Log Koc:  5.001 

 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 = 1.022 (BCF = 10.52)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+014  hours   (1.128E+013 days)
    Half-Life from Model Lake : 2.955E+015  hours   (1.231E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       1.35e-008       19.6         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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