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Search term: MF = 'C_{21}H_{22}N_{2}O_{2}S'
ChemSpider 2D Image | N-(4-Butoxyphenyl)-2-(8-quinolinylsulfanyl)acetamide | C21H22N2O2S

N-(4-Butoxyphenyl)-2-(8-quinolinylsulfanyl)acetamide

  • Molecular FormulaC21H22N2O2S
  • Average mass366.477 Da
  • Monoisotopic mass366.140198 Da
  • ChemSpider ID3203581

More details:

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

Acetamide, N-(4-butoxyphenyl)-2-(8-quinolinylthio)- [ACD/Index Name]
N-(4-Butoxyphenyl)-2-(8-chinolinylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Butoxyphényl)-2-(8-quinoléinylsulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(4-Butoxyphenyl)-2-(8-quinolinylsulfanyl)acetamide [ACD/IUPAC Name]
N-(4-butoxyphenyl)-2-(quinolin-8-ylsulfanyl)acetamide
329922-12-5 [RN]
MFCD00364464
N-(4-butoxyphenyl)-2-(8-quinolylthio)acetamide
N-(4-butoxyphenyl)-2-(quinolin-8-ylthio)acetamide
N-(4-butoxyphenyl)-2-quinolin-8-ylsulfanylacetamide

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

EU-0037779 [DBID]
MLS000584703 [DBID]
SMR000203666 [DBID]
ZINC03068038 [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: 592.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.3±27.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 108.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1057.30
    ACD/KOC (pH 5.5): 5077.66
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1062.87
    ACD/KOC (pH 7.4): 5104.39
    Polar Surface Area: 77 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 57.5±5.0 dyne/cm
    Molar Volume: 298.8±5.0 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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-012  (Modified Grain method)
    Subcooled liquid VP: 8.98E-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):  0.6219
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0236
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2240
   Biowin6 (MITI Non-Linear Model):   0.0518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8014
 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):  1.2E-007 Pa (8.98E-010 mm Hg)
  Log Koa (Koawin est  ): 18.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  9.35E+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 = 103.8434 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.499E+005
      Log Koc:  5.176 

 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 = 2.815 (BCF = 653)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.81E+012  hours   (2.004E+011 days)
    Half-Life from Model Lake : 5.248E+013  hours   (2.187E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       2.5e-006        2.47         1000       
   Water     9.84            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.46            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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