Found 1 result

Search term: DGXGXWSERPWZGZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-({4-Ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methyl-5-nitrophenyl)acetamide | C24H29N5O4S

2-({4-Ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methyl-5-nitrophenyl)acetamide

  • Molecular FormulaC24H29N5O4S
  • Average mass483.583 Da
  • Monoisotopic mass483.194031 Da
  • ChemSpider ID1647304

More details:

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

2-({4-Ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methyl-5-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-({4-Ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methyl-5-nitrophenyl)acetamide [ACD/IUPAC Name]
2-({4-Éthyl-5-[3-(4-méthoxy-3-méthylphényl)propyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-méthyl-5-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-4H-1,2,4-triazol-3-yl]thio]-N-(2-methyl-5-nitrophenyl)- [ACD/Index Name]
2-({4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-4H-1,2,4-triazol-3-yl}thio)-N-(2-methyl-5-nitrophenyl)acetamide
2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
2-{4-Ethyl-5-[3-(4-methoxy-3-methyl-phenyl)-propyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(2-methyl-5-nitro-phenyl)-acetamide
701290-06-4 [RN]

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

ZINC02851666 [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: 1.625
    Molar Refractivity: 133.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7370.51
    ACD/KOC (pH 5.5): 20412.92
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7372.75
    ACD/KOC (pH 7.4): 20419.13
    Polar Surface Area: 140 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 378.1±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-015  (Modified Grain method)
    Subcooled liquid VP: 1.08E-012 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):  0.002426
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.069E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -15.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7730
   Biowin2 (Non-Linear Model)     :   0.7071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5492  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4224
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4087
 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):  1.44E-010 Pa (1.08E-012 mm Hg)
  Log Koa (Koawin est  ): 21.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  1.5E+009 
   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 =  44.9233 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.857 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    :  2.728E+006
      Log Koc:  6.436 

 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 = 3.975 (BCF = 9442)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.728E+014  hours   (1.137E+013 days)
    Half-Life from Model Lake : 2.976E+015  hours   (1.24E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       8.61e-006       5.71         1000       
   Water     1.12            4.32e+003    1000       
   Soil      59.7            8.64e+003    1000       
   Sediment  39.2            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement