ChemSpider 2D Image | 2-[(4-Chlorophenyl)sulfanyl]-N-(1-propyl-1H-tetrazol-5-yl)acetamide | C12H14ClN5OS

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

  • Molecular FormulaC12H14ClN5OS
  • Average mass311.790 Da
  • Monoisotopic mass311.060760 Da
  • ChemSpider ID780451

More details:

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

2-[(4-Chlorophenyl)sulfanyl]-N-(1-propyl-1H-tetrazol-5-yl)acetamide [ACD/IUPAC Name]
2-[(4-Chlorophényl)sulfanyl]-N-(1-propyl-1H-tétrazol-5-yl)acétamide [French] [ACD/IUPAC Name]
2-[(4-Chlorphenyl)sulfanyl]-N-(1-propyl-1H-tetrazol-5-yl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[(4-chlorophenyl)thio]-N-(1-propyl-1H-tetrazol-5-yl)- [ACD/Index Name]
2-(4-chlorophenyl)sulfanyl-N-(1-propyltetrazol-5-yl)acetamide
2-[(4-chlorophenyl)thio]-N-(1-propyl-1H-tetrazol-5-yl)acetamide
578004-50-9 [RN]

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

MLS000089022 [DBID]
SMR000073329 [DBID]
ZINC00468667 [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: 1.673
    Molar Refractivity: 82.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.62
    ACD/KOC (pH 5.5): 519.16
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.56
    ACD/KOC (pH 7.4): 518.46
    Polar Surface Area: 98 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 218.7±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-010  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  197.3
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1185.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.809E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -11.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.3224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2493  (months      )
   Biowin4 (Primary Survey Model) :   3.4380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0989
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5174
 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):  9.33E-006 Pa (7E-008 mm Hg)
  Log Koa (Koawin est  ): 13.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  15.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2359 E-12 cm3/molecule-sec
      Half-Life =     0.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.532E+004
      Log Koc:  4.185 

 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 = 0.855 (BCF = 7.165)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+010  hours   (1.035E+009 days)
    Half-Life from Model Lake : 2.711E+011  hours   (1.13E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       5.38e-006       21           1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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