Found 3722 results

Search term: MF = 'C_{22}H_{20}N_{4}O_{2}S'
ChemSpider 2D Image | N-{4-[3-Acetyl-1-phenyl-5-(2-thienyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamide | C22H20N4O2S

N-{4-[3-Acetyl-1-phenyl-5-(2-thienyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamide

  • Molecular FormulaC22H20N4O2S
  • Average mass404.485 Da
  • Monoisotopic mass404.130707 Da
  • ChemSpider ID2887764

More details:

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

Acetamide, N-[4-[3-acetyl-1,5-dihydro-1-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-4-yl]phenyl]- [ACD/Index Name]
N-{4-[3-Acetyl-1-phenyl-5-(2-thienyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[3-Acetyl-1-phenyl-5-(2-thienyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[3-Acétyl-1-phényl-5-(2-thiényl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phényl}acétamide [French] [ACD/IUPAC Name]
353760-33-5 [RN]
N-[4-(3-Acetyl-1-phenyl-5-thiophen-2-yl-1,5-dihydro-[1,2,4]triazol-4-yl)-phenyl]-acetamide
N-[4-(5-acetyl-2-phenyl-3-thiophen-2-yl-3H-1,2,4-triazol-4-yl)phenyl]acetamide
N-{4-[3-acetyl-1-phenyl-5-(thiophen-2-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}acetamide
ULQBFWAFHAYSPN-UHFFFAOYSA-N

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

MLS000558557 [DBID]
SMR000149073 [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: 1.676
    Molar Refractivity: 116.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.64
    ACD/KOC (pH 5.5): 876.29
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.65
    ACD/KOC (pH 7.4): 876.37
    Polar Surface Area: 93 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 310.8±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-013  (Modified Grain method)
    Subcooled liquid VP: 7.45E-011 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):  8.943
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -12.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9000
   Biowin2 (Non-Linear Model)     :   0.7862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1572
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1767
 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):  9.93E-009 Pa (7.45E-011 mm Hg)
  Log Koa (Koawin est  ): 15.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  302 
       Octanol/air (Koa) model:  608 
   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 = 219.2816 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.605E+004
      Log Koc:  4.881 

 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 = 1.560 (BCF = 36.32)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.369E+011  hours   (5.705E+009 days)
    Half-Life from Model Lake : 1.494E+012  hours   (6.224E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.00137         1.17         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.264           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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