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Search term: MF = 'C_{19}H_{20}N_{4}O_{3}S'
ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-{[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C19H20N4O3S

N-(4-Methoxyphenyl)-2-{[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC19H20N4O3S
  • Average mass384.452 Da
  • Monoisotopic mass384.125610 Da
  • ChemSpider ID881613

More details:

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

Acetamide, N-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(4-Methoxyphenyl)-2-{[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-{[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-{[4-méthyl-5-(phénoxyméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
483328-64-9 [RN]
AC1LKOHH
AGN-PC-0JZHXY
AKOS000371648
BRBZDDZRVJTGPO-UHFFFAOYSA-N
MCULE-3706896772
More...

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

AN-698/42147812 [DBID]
BAS 03068471 [DBID]
ZINC00687596 [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: 1.627
    Molar Refractivity: 106.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 82.75
    ACD/KOC (pH 5.5): 821.00
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.76
    ACD/KOC (pH 7.4): 821.08
    Polar Surface Area: 104 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 300.8±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-012  (Modified Grain method)
    Subcooled liquid VP: 5.01E-010 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):  9.219
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -15.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1666
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2011  (months      )
   Biowin4 (Primary Survey Model) :   3.6576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1540
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1569
 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):  6.68E-008 Pa (5.01E-010 mm Hg)
  Log Koa (Koawin est  ): 18.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.9 
       Octanol/air (Koa) model:  3.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9801 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.854 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    :  5.524E+004
      Log Koc:  4.742 

 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 = 1.660 (BCF = 45.7)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.102E+013  hours   (2.126E+012 days)
    Half-Life from Model Lake : 5.566E+014  hours   (2.319E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       3.29e-007       5.71         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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