ChemSpider 2D Image | N,N-Diethyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide | C13H17N5OS

N,N-Diethyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide

  • Molecular FormulaC13H17N5OS
  • Average mass291.372 Da
  • Monoisotopic mass291.115387 Da
  • ChemSpider ID946206

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

Acetamide, N,N-diethyl-2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
N,N-Diethyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N,N-Diethyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N,N-Diéthyl-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
25803-59-2 [RN]
AC1LLIW6
AGN-PC-0K0O1B
AKOS003262789
MCULE-9217319073
MFCD00631306
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/40046036 [DBID]
ZINC00844788 [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: 473.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.2±29.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 82.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.13
    ACD/KOC (pH 5.5): 207.68
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.13
    ACD/KOC (pH 7.4): 207.68
    Polar Surface Area: 89 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 230.7±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.2E-007 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):  1970
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -14.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9471
   Biowin2 (Non-Linear Model)     :   0.9665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1621
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0719
 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):  9.6E-005 Pa (7.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4893 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.651E+004
      Log Koc:  4.752 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+013  hours   (4.981E+011 days)
    Half-Life from Model Lake : 1.304E+014  hours   (5.434E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.75e-009       7.9          1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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