ChemSpider 2D Image | 2-({2-[(4-Butoxyphenyl)amino]-2-oxoethyl}sulfanyl)-N-(2-naphthyl)acetamide | C24H26N2O3S

2-({2-[(4-Butoxyphenyl)amino]-2-oxoethyl}sulfanyl)-N-(2-naphthyl)acetamide

  • Molecular FormulaC24H26N2O3S
  • Average mass422.540 Da
  • Monoisotopic mass422.166412 Da
  • ChemSpider ID1414541

More details:

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

2-({2-[(4-Butoxyphenyl)amino]-2-oxoethyl}sulfanyl)-N-(2-naphthyl)acetamid [German] [ACD/IUPAC Name]
2-({2-[(4-Butoxyphenyl)amino]-2-oxoethyl}sulfanyl)-N-(2-naphthyl)acetamide [ACD/IUPAC Name]
2-({2-[(4-Butoxyphényl)amino]-2-oxoéthyl}sulfanyl)-N-(2-naphtyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-[(4-butoxyphenyl)amino]-2-oxoethyl]thio]-N-2-naphthalenyl- [ACD/Index Name]
2-({[(4-butoxyphenyl)carbamoyl]methyl}sulfanyl)-N-(naphthalen-2-yl)acetamide
2-({2-[(4-butoxyphenyl)amino]-2-oxoethyl}sulfanyl)-N-(naphthalen-2-yl)acetamide
2-({2-[(4-butoxyphenyl)amino]-2-oxoethyl}thio)-N-2-naphthylacetamide
2-{[N-(4-butoxyphenyl)carbamoyl]methylthio}-N-(2-naphthyl)acetamide
401635-31-2 [RN]
MFCD00342996
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2660/0113408 [DBID]
BIM-0001313.P001 [DBID]
CBMicro_001417 [DBID]
ZINC02165832 [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: 696.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 375.1±30.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 125.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3763.42
    ACD/KOC (pH 5.5): 12618.01
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3763.57
    ACD/KOC (pH 7.4): 12618.52
    Polar Surface Area: 93 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 338.1±3.0 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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-016  (Modified Grain method)
    Subcooled liquid VP: 9.24E-013 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):  0.04599
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -14.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2070
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9952  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2414
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4387
 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):  1.23E-010 Pa (9.24E-013 mm Hg)
  Log Koa (Koawin est  ): 19.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+004 
       Octanol/air (Koa) model:  1.54E+007 
   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 = 173.7696 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.305E+005
      Log Koc:  5.363 

 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 = 3.522 (BCF = 3330)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+013  hours   (4.25E+011 days)
    Half-Life from Model Lake : 1.113E+014  hours   (4.636E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00119         1.48         1000       
   Water     5.62            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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