Found 1022 results

Search term: MF = 'C_{18}H_{18}N_{4}OS_{2}'
ChemSpider 2D Image | MFCD02375652 | C18H18N4OS2

MFCD02375652

  • Molecular FormulaC18H18N4OS2
  • Average mass370.492 Da
  • Monoisotopic mass370.092194 Da
  • ChemSpider ID1021656

More details:

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

2-{[4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(2-thiényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
377065-38-8 [RN]
Acetamide, N-(4-methylphenyl)-2-[[4-(2-propen-1-yl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
MFCD02375652
N-(4-methylphenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(4-methylphenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
2-((4-Allyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(p-tolyl)acetamide
2-(4-Allyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40706394 [DBID]
EU-0076008 [DBID]
ZINC00985892 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 107.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 483.72
    ACD/KOC (pH 5.5): 2905.55
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 483.74
    ACD/KOC (pH 7.4): 2905.69
    Polar Surface Area: 113 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 286.3±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-012  (Modified Grain method)
    Subcooled liquid VP: 3.41E-010 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):  1.271
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.024E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -12.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8360
   Biowin2 (Non-Linear Model)     :   0.7342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0471
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9402
 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):  4.55E-008 Pa (3.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7107 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.204E+005
      Log Koc:  5.506 

 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 = 2.513 (BCF = 325.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.343E+011  hours   (9.762E+009 days)
    Half-Life from Model Lake : 2.556E+012  hours   (1.065E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000149        3.38         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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