ChemSpider 2D Image | N-[(5-Methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-2-(methylsulfanyl)aniline | C24H23NO2S

N-[(5-Methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-2-(methylsulfanyl)aniline

  • Molecular FormulaC24H23NO2S
  • Average mass389.510 Da
  • Monoisotopic mass389.144958 Da
  • ChemSpider ID2876758

More details:

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

6-Benzofuranmethanamine, 5-methoxy-2-methyl-N-[2-(methylthio)phenyl]-3-phenyl- [ACD/Index Name]
N-[(5-Methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-2-(methylsulfanyl)anilin [German] [ACD/IUPAC Name]
N-[(5-Methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-2-(methylsulfanyl)aniline [ACD/IUPAC Name]
N-[(5-Méthoxy-2-méthyl-3-phényl-1-benzofuran-6-yl)méthyl]-2-(méthylsulfanyl)aniline [French] [ACD/IUPAC Name]
N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-2-(methylthio)aniline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25212.68
ACD/KOC (pH 5.5): 49213.24
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25249.41
ACD/KOC (pH 7.4): 49284.94
Polar Surface Area: 60 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 316.6±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-011  (Modified Grain method)
    Subcooled liquid VP: 3.97E-009 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):  0.008714
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -9.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6430
   Biowin2 (Non-Linear Model)     :   0.5486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0925  (months      )
   Biowin4 (Primary Survey Model) :   3.1909  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3321
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6335
 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):  5.29E-007 Pa (3.97E-009 mm Hg)
  Log Koa (Koawin est  ): 16.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67 
       Octanol/air (Koa) model:  4.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.2987 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.33E+006
      Log Koc:  6.367 

 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 = 4.359 (BCF = 2.284e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.407E+008  hours   (1.003E+007 days)
    Half-Life from Model Lake : 2.626E+009  hours   (1.094E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.0028          1.07         1000       
   Water     1.61            1.44e+003    1000       
   Soil      41.5            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

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