ChemSpider 2D Image | MFCD04016482 | C22H27N5O2S

MFCD04016482

  • Molecular FormulaC22H27N5O2S
  • Average mass425.547 Da
  • Monoisotopic mass425.188538 Da
  • ChemSpider ID1553058

More details:

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

2-({4-Amino-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-({4-Amino-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide [ACD/IUPAC Name]
2-({4-Amino-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-méthoxy-5-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{[4-Amino-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
Acetamide, 2-[[4-amino-5-[4-(1,1-dimethylethyl)phenyl]-4H-1,2,4-triazol-3-yl]thio]-N-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
MFCD04016482
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
2-{4-amino-5-[4-(tert-butyl)phenyl](1,2,4-triazol-3-ylthio)}-N-(2-methoxy-5-methylphenyl)acetamide
811465-67-5 [RN]

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

ZINC02522430 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.626
    Molar Refractivity: 121.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1387.39
    ACD/KOC (pH 5.5): 6176.70
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1387.69
    ACD/KOC (pH 7.4): 6178.00
    Polar Surface Area: 120 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 342.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-014  (Modified Grain method)
    Subcooled liquid VP: 8.48E-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):  2.313
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.510E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -17.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.6812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8595  (months      )
   Biowin4 (Primary Survey Model) :   3.2943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0144
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2201
 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):  1.13E-009 Pa (8.48E-012 mm Hg)
  Log Koa (Koawin est  ): 21.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+003 
       Octanol/air (Koa) model:  2.7E+008 
   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 =  39.1339 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.280 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    :  8.598E+005
      Log Koc:  5.934 

 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 = 1.971 (BCF = 93.6)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+016  hours   (7.671E+014 days)
    Half-Life from Model Lake : 2.009E+017  hours   (8.369E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       6.47e-008       6.56         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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