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Search term: MF = 'C_{24}H_{21}ClN_{4}O_{3}S'
ChemSpider 2D Image | 2-{[4,5-Bis(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chlorophenyl)acetamide | C24H21ClN4O3S

2-{[4,5-Bis(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chlorophenyl)acetamide

  • Molecular FormulaC24H21ClN4O3S
  • Average mass480.966 Da
  • Monoisotopic mass480.102295 Da
  • ChemSpider ID985815

More details:

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

2-{[4,5-Bis(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chlorophenyl)acetamide [ACD/IUPAC Name]
2-{[4,5-Bis(4-méthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chlorophényl)acétamide [French] [ACD/IUPAC Name]
2-{[4,5-Bis(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-chlorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4,5-bis(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2-chlorophenyl)- [ACD/Index Name]
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
335396-23-1 [RN]
AGN-PC-0K1F7R
AKOS000735807
KRDHVTFTUZVDBI-UHFFFAOYSA-N
MCULE-8789501968
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40753714 [DBID]
ASN 02255177 [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: 1.649
    Molar Refractivity: 131.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5115.03
    ACD/KOC (pH 5.5): 15717.47
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 5115.03
    ACD/KOC (pH 7.4): 15717.45
    Polar Surface Area: 104 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 361.8±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-016  (Modified Grain method)
    Subcooled liquid VP: 5.59E-013 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):  0.1596
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -18.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8101
   Biowin2 (Non-Linear Model)     :   0.7943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7592  (months      )
   Biowin4 (Primary Survey Model) :   3.3481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0466
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0563
 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):  7.45E-011 Pa (5.59E-013 mm Hg)
  Log Koa (Koawin est  ): 23.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+004 
       Octanol/air (Koa) model:  5.85E+010 
   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 =  41.5732 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.087 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    :  2E+006
      Log Koc:  6.301 

 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 = 2.702 (BCF = 504.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.756E+017  hours   (1.982E+016 days)
    Half-Life from Model Lake : 5.188E+018  hours   (2.162E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       4.26e-008       6.18         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.42            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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