ChemSpider 2D Image | LY-368975 | C17H21NOS

LY-368975

  • Molecular FormulaC17H21NOS
  • Average mass287.420 Da
  • Monoisotopic mass287.134369 Da
  • ChemSpider ID8215270

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-N-Methyl-3-[2-(methylsulfanyl)phenoxy]-3-phenyl-1-propanamin [German] [ACD/IUPAC Name]
(3S)-N-Methyl-3-[2-(methylsulfanyl)phenoxy]-3-phenyl-1-propanamine [ACD/IUPAC Name]
(3S)-N-Méthyl-3-[2-(méthylsulfanyl)phénoxy]-3-phényl-1-propanamine [French] [ACD/IUPAC Name]
163059-33-4 [RN]
Benzenepropanamine, N-methyl-γ-[2-(methylthio)phenoxy]-, (γS)- [ACD/Index Name]
LY-368975

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

H54SIT1958 [DBID]
UNII:H54SIT1958 [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: 434.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.5±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.78
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 8.79
Polar Surface Area: 47 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 260.3±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-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):  32.34
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0245
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2494
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4766
 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  ): 12.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  0.392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0495 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8113 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 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    :  9.283E+004
      Log Koc:  4.968 

 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 = 2.600 (BCF = 398.4)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.32E+006  hours   (1.383E+005 days)
    Half-Life from Model Lake : 3.622E+007  hours   (1.509E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00218         2.34         1000       
   Water     10.6            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.92            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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