ChemSpider 2D Image | N-[1-(4-Methoxyphenyl)-2-propanyl]-3-(methylsulfanyl)aniline | C17H21NOS

N-[1-(4-Methoxyphenyl)-2-propanyl]-3-(methylsulfanyl)aniline

  • Molecular FormulaC17H21NOS
  • Average mass287.420 Da
  • Monoisotopic mass287.134369 Da
  • ChemSpider ID2124737

More details:

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

Benzeneethanamine, 4-methoxy-α-methyl-N-[3-(methylthio)phenyl]- [ACD/Index Name]
N-[1-(4-Methoxyphenyl)-2-propanyl]-3-(methylsulfanyl)anilin [German] [ACD/IUPAC Name]
N-[1-(4-Methoxyphenyl)-2-propanyl]-3-(methylsulfanyl)aniline [ACD/IUPAC Name]
N-[1-(4-Méthoxyphényl)-2-propanyl]-3-(méthylsulfanyl)aniline [French] [ACD/IUPAC Name]
[2-(4-methoxyphenyl)-1-methyl-ethyl]-[3-(methylthio)phenyl]amine
N-[1-(4-METHOXYPHENYL)PROPAN-2-YL]-3-(METHYLSULFANYL)ANILINE
N-[2-(4-methoxyphenyl)-1-methylethyl]-3-(methylthio)aniline

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.8±25.9 °C
Index of Refraction: 1.593
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 988.88
ACD/KOC (pH 5.5): 4303.08
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1494.03
ACD/KOC (pH 7.4): 6501.24
Polar Surface Area: 47 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 259.8±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.56E-005 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):  0.9102
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.027E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5635
   Biowin2 (Non-Linear Model)     :   0.4615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1448
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5535
 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):  0.00208 Pa (1.56E-005 mm Hg)
  Log Koa (Koawin est  ): 12.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  0.485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0495 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.3982 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.74E+004
      Log Koc:  4.241 

 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 = 3.090 (BCF = 1229)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.637E+005  hours   (4.015E+004 days)
    Half-Life from Model Lake : 1.051E+007  hours   (4.38E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.0058          1.14         1000       
   Water     9.09            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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