ChemSpider 2D Image | 4-(4-Methoxy-2-methylphenyl)-N-[3-(methylsulfanyl)phenyl]butanamide | C19H23NO2S

4-(4-Methoxy-2-methylphenyl)-N-[3-(methylsulfanyl)phenyl]butanamide

  • Molecular FormulaC19H23NO2S
  • Average mass329.456 Da
  • Monoisotopic mass329.144958 Da
  • ChemSpider ID1718705

More details:

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

4-(4-Methoxy-2-methylphenyl)-N-[3-(methylsulfanyl)phenyl]butanamid [German] [ACD/IUPAC Name]
4-(4-Methoxy-2-methylphenyl)-N-[3-(methylsulfanyl)phenyl]butanamide [ACD/IUPAC Name]
4-(4-Méthoxy-2-méthylphényl)-N-[3-(méthylsulfanyl)phényl]butanamide [French] [ACD/IUPAC Name]
Benzenebutanamide, 4-methoxy-2-methyl-N-[3-(methylthio)phenyl]- [ACD/Index Name]
4-(4-methoxy-2-methylphenyl)-N-[3-(methylthio)phenyl]butanamide

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

ZINC03002744 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.9±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2813.28
ACD/KOC (pH 5.5): 10245.71
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2813.30
ACD/KOC (pH 7.4): 10245.75
Polar Surface Area: 64 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 288.1±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.03E-008 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):  0.426
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.508E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -10.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0421
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2091  (months      )
   Biowin4 (Primary Survey Model) :   3.5179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1968
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8225
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.9613 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.012E+004
      Log Koc:  4.304 

 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 = 3.164 (BCF = 1460)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.364E+008  hours   (2.651E+007 days)
    Half-Life from Model Lake : 6.942E+009  hours   (2.893E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.000202        1.64         1000       
   Water     6.09            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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