Found 117 results

Search term: MF = 'C_{13}H_{16}N_{4}OS_{3}'
ChemSpider 2D Image | N1-allyl-2-({4-methyl-5-[(2-thienylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide | C13H16N4OS3

N1-allyl-2-({4-methyl-5-[(2-thienylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide

  • Molecular FormulaC13H16N4OS3
  • Average mass340.487 Da
  • Monoisotopic mass340.048615 Da
  • ChemSpider ID2098936

More details:

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

Acetamide, 2-[[4-methyl-5-[(2-thienylthio)methyl]-4H-1,2,4-triazol-3-yl]thio]-N-2-propen-1-yl- [ACD/Index Name]
N1-allyl-2-({4-methyl-5-[(2-thienylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide
N-Allyl-2-({4-methyl-5-[(2-thienylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-Allyl-2-({4-methyl-5-[(2-thienylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-Allyl-2-({4-méthyl-5-[(2-thiénylsulfanyl)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]

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

Maybridge3_003859 [DBID]
ZINC02154587 [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: 1.683
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.72
ACD/KOC (pH 5.5): 375.25
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.72
ACD/KOC (pH 7.4): 375.27
Polar Surface Area: 139 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 248.9±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-011  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  66.39
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  535.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.177E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -13.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.7037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0874
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2736
 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):  1.07E-006 Pa (8.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  2.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0547 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.297E+005
      Log Koc:  5.113 

 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 = 1.128 (BCF = 13.42)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+012  hours   (8.461E+010 days)
    Half-Life from Model Lake : 2.215E+013  hours   (9.231E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       7.42e-007       2.12         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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