ChemSpider 2D Image | 1-{Methyl[4-(methylsulfanyl)benzyl]amino}-3-(1,2,3,4-tetrahydro-1-naphthalenyloxy)-2-propanol | C22H29NO2S

1-{Methyl[4-(methylsulfanyl)benzyl]amino}-3-(1,2,3,4-tetrahydro-1-naphthalenyloxy)-2-propanol

  • Molecular FormulaC22H29NO2S
  • Average mass371.536 Da
  • Monoisotopic mass371.191895 Da
  • ChemSpider ID11041100

More details:






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

1-{Méthyl[4-(méthylsulfanyl)benzyl]amino}-3-(1,2,3,4-tétrahydro-1-naphtalényloxy)-2-propanol [French] [ACD/IUPAC Name]
1-{Methyl[4-(methylsulfanyl)benzyl]amino}-3-(1,2,3,4-tetrahydro-1-naphthalenyloxy)-2-propanol [ACD/IUPAC Name]
1-{Methyl[4-(methylsulfanyl)benzyl]amino}-3-(1,2,3,4-tetrahydro-1-naphthalinyloxy)-2-propanol [German] [ACD/IUPAC Name]
2-Propanol, 1-[methyl[[4-(methylthio)phenyl]methyl]amino]-3-[(1,2,3,4-tetrahydro-1-naphthalenyl)oxy]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 110.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 12.94
ACD/KOC (pH 5.5): 52.81
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 616.75
ACD/KOC (pH 7.4): 2517.79
Polar Surface Area: 58 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 318.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  15.4
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.304 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -12.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2314
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1998  (months      )
   Biowin4 (Primary Survey Model) :   3.0749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2824
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7358
 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):  1.08E-007 Pa (8.12E-010 mm Hg)
  Log Koa (Koawin est  ): 16.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.7 
       Octanol/air (Koa) model:  1.61E+004 
   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 = 144.7925 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 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    :  1.565E+004
      Log Koc:  4.195 

 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 = 1.789 (BCF = 61.56)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+011  hours   (1.047E+010 days)
    Half-Life from Model Lake : 2.742E+012  hours   (1.142E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       2.89e-005       1.77         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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