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Search term: MF = 'C_{21}H_{25}N_{5}O_{4}S'
ChemSpider 2D Image | 2-{[4-Amino-5-(3-isopropoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamide | C21H25N5O4S

2-{[4-Amino-5-(3-isopropoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamide

  • Molecular FormulaC21H25N5O4S
  • Average mass443.519 Da
  • Monoisotopic mass443.162720 Da
  • ChemSpider ID3430153

More details:

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

2-{[4-Amino-5-(3-isopropoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Amino-5-(3-isopropoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Amino-5-(3-isopropoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-amino-5-[3-(1-methylethoxy)phenyl]-4H-1,2,4-triazol-3-yl]thio]-N-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-({4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(3,4-dimethoxyphenyl)acetamide
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
2-{4-amino-5-[3-(methylethoxy)phenyl](1,2,4-triazol-3-ylthio)}-N-(3,4-dimethoxyphenyl)acetamide
840499-67-4 [RN]

    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: 1.629
    Molar Refractivity: 118.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.56
    ACD/KOC (pH 5.5): 997.06
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.56
    ACD/KOC (pH 7.4): 997.11
    Polar Surface Area: 139 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 334.3±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-015  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  24.86
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.531E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -20.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1423
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9905  (months      )
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1629
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3239
 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):  4E-010 Pa (3E-012 mm Hg)
  Log Koa (Koawin est  ): 22.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E+003 
       Octanol/air (Koa) model:  5.7E+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 = 175.2007 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 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    :  4.725E+005
      Log Koc:  5.674 

 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 = 0.940 (BCF = 8.704)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.683E+018  hours   (3.618E+017 days)
    Half-Life from Model Lake : 9.473E+019  hours   (3.947E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       5.82e-010       1.47         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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