ChemSpider 2D Image | 2-{[4-Amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(benzyloxy)phenyl]acetamide | C25H25N5O4S

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

  • Molecular FormulaC25H25N5O4S
  • Average mass491.562 Da
  • Monoisotopic mass491.162720 Da
  • ChemSpider ID1510648

More details:

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

2-{[4-Amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(benzyloxy)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{[4-Amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(benzyloxy)phenyl]acetamide [ACD/IUPAC Name]
2-{[4-Amino-5-(3,4-diméthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(benzyloxy)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
2-[4-amino-5-(3,4-dimethoxyphenyl)(1,2,4-triazol-3-ylthio)]-N-[4-(phenylmethoxy)phenyl]acetamide
577787-72-5 [RN]

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

ZINC02378601 [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: 1.647
    Molar Refractivity: 135.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 189.50
    ACD/KOC (pH 5.5): 1485.60
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 189.51
    ACD/KOC (pH 7.4): 1485.71
    Polar Surface Area: 139 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 371.7±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-017  (Modified Grain method)
    Subcooled liquid VP: 4.6E-014 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):  2.558
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.246E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -21.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2475
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9063  (months      )
   Biowin4 (Primary Survey Model) :   3.5802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0552
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2652
 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):  6.13E-012 Pa (4.6E-014 mm Hg)
  Log Koa (Koawin est  ): 24.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E+005 
       Octanol/air (Koa) model:  7.85E+011 
   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 =  61.3294 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.093 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    :  6.666E+006
      Log Koc:  6.824 

 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 = 1.555 (BCF = 35.89)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.994E+020  hours   (8.308E+018 days)
    Half-Life from Model Lake : 2.175E+021  hours   (9.064E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.63e-009       4.19         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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