ChemSpider 2D Image | 1-[2-(Methylamino)ethoxy]-3-(phenylsulfanyl)-2-propanol | C12H19NO2S

1-[2-(Methylamino)ethoxy]-3-(phenylsulfanyl)-2-propanol

  • Molecular FormulaC12H19NO2S
  • Average mass241.350 Da
  • Monoisotopic mass241.113647 Da
  • ChemSpider ID2140333

More details:






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

1-[2-(Methylamino)ethoxy]-3-(phenylsulfanyl)-2-propanol [ACD/IUPAC Name]
1-[2-(Methylamino)ethoxy]-3-(phenylsulfanyl)-2-propanol [German] [ACD/IUPAC Name]
1-[2-(Méthylamino)éthoxy]-3-(phénylsulfanyl)-2-propanol [French] [ACD/IUPAC Name]
1-[2-(methylamino)ethoxy]-3-(phenylsulfanyl)propan-2-ol
2-Propanol, 1-[2-(methylamino)ethoxy]-3-(phenylthio)- [ACD/Index Name]
(2S)-1-[2-(methylamino)ethoxy]-3-phenylsulfanylpropan-2-ol
{2-[2-hydroxy-3-(phenylsulfanyl)propoxy]ethyl}(methyl)amine
1-[2-(methylamino)ethoxy]-3-(phenylthio)-2-propanol
1-[2-(methylamino)ethoxy]-3-(phenylthio)propan-2-ol
1-[2-(methylamino)ethoxy]-3-(phenylthio)propan-2-ol hydrochloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11350484 [DBID]
MLS000108145 [DBID]
SMR000104107 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 387.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 187.8±26.5 °C
Index of Refraction: 1.560
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.32
Polar Surface Area: 67 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 214.9±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-007  (Modified Grain method)
    Subcooled liquid VP: 3.55E-006 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):  6.055e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4192e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-014  atm-m3/mole
   Group Method:   7.92E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -11.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.5446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8636  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.1692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4885
 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):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 12.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.6262 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.56
      Log Koc:  1.753 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.148E+012  hours   (4.785E+010 days)
    Half-Life from Model Lake : 1.253E+013  hours   (5.22E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.26e-008       1.83         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr




                    

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