ChemSpider 2D Image | 2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-(2-oxo-2-phenylethyl)acetamide | C12H13N5O2S

2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-(2-oxo-2-phenylethyl)acetamide

  • Molecular FormulaC12H13N5O2S
  • Average mass291.329 Da
  • Monoisotopic mass291.079010 Da
  • ChemSpider ID574250

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

2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-(2-oxo-2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]-N-(2-oxo-2-phenylethyl)acetamide [ACD/IUPAC Name]
2-[(1-Méthyl-1H-tétrazol-5-yl)sulfanyl]-N-(2-oxo-2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1-methyl-1H-tetrazol-5-yl)thio]-N-(2-oxo-2-phenylethyl)- [ACD/Index Name]
2-(1-methyl(1,2,3,4-tetraazol-5-ylthio))-N-(2-oxo-2-phenylethyl)acetamide
2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide
2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(2-oxo-2-phenylethyl)acetamide
2-[(1-methyl-1H-tetrazol-5-yl)thio]-N-(2-oxo-2-phenylethyl)acetamide
2-[(1-methyl-1H-tetrazol-5-yl)thio]-N-(2-oxo-2-phenylethyl)acetamide (non-preferred name)
333352-35-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0013679.P001 [DBID]
CBMicro_013757 [DBID]
MLS000077856 [DBID]
SMR000036877 [DBID]
ZINC00523428 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 78.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 44.71
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 44.71
Polar Surface Area: 115 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 206.7±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-010  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  472.3
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.332E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -13.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9539
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4102
 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):  7.41E-006 Pa (5.56E-008 mm Hg)
  Log Koa (Koawin est  ): 14.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3941 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3795
      Log Koc:  3.579 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.965E+012  hours   (1.236E+011 days)
    Half-Life from Model Lake : 3.235E+013  hours   (1.348E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.06e-007       15.7         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr




                    

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