ChemSpider 2D Image | 2-Methyl-2-{[4-(methylsulfanyl)benzyl]amino}-1-propanol | C12H19NOS

2-Methyl-2-{[4-(methylsulfanyl)benzyl]amino}-1-propanol

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID728927

More details:

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

1-Propanol, 2-methyl-2-[[[4-(methylthio)phenyl]methyl]amino]- [ACD/Index Name]
2-Methyl-2-{[4-(methylsulfanyl)benzyl]amino}-1-propanol [ACD/IUPAC Name]
2-Methyl-2-{[4-(methylsulfanyl)benzyl]amino}-1-propanol [German] [ACD/IUPAC Name]
2-Méthyl-2-{[4-(méthylsulfanyl)benzyl]amino}-1-propanol [French] [ACD/IUPAC Name]
2-methyl-2-({[4-(methylsulfanyl)phenyl]methyl}amino)propan-1-ol
2-methyl-2-[(4-methylsulfanylphenyl)methylamino]propan-1-ol
2-methyl-2-{[4-(methylsulfanyl)benzyl]amino}propan-1-ol
2-methyl-2-{[4-(methylthio)benzyl]amino}propan-1-ol
774556-25-1 [RN]
MFCD05740333

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

AN-465/42886760 [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: 370.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 177.9±23.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 67.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.13
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 4.09
    ACD/KOC (pH 7.4): 42.91
    Polar Surface Area: 58 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 44.2±5.0 dyne/cm
    Molar Volume: 208.0±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-006  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  6023
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.843E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -9.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.5777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3316
   Biowin6 (MITI Non-Linear Model):   0.1174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2101
 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):  0.00111 Pa (8.35E-006 mm Hg)
  Log Koa (Koawin est  ): 11.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  0.192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0887 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5575 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412.5
      Log Koc:  2.615 

 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 = 0.216 (BCF = 1.643)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+008  hours   (1.093E+007 days)
    Half-Life from Model Lake : 2.862E+009  hours   (1.193E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       3.52e-005       2.77         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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