ChemSpider 2D Image | N-[4-(Methylsulfanyl)benzyl]-2-propanamine | C11H17NS

N-[4-(Methylsulfanyl)benzyl]-2-propanamine

  • Molecular FormulaC11H17NS
  • Average mass195.324 Da
  • Monoisotopic mass195.108170 Da
  • ChemSpider ID11869662

More details:






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

Benzenemethanamine, N-(1-methylethyl)-4-(methylthio)- [ACD/Index Name]
N-[4-(Methylsulfanyl)benzyl]-2-propanamin [German] [ACD/IUPAC Name]
N-[4-(Methylsulfanyl)benzyl]-2-propanamine [ACD/IUPAC Name]
N-[4-(Méthylsulfanyl)benzyl]-2-propanamine [French] [ACD/IUPAC Name]
{[4-(methylsulfanyl)phenyl]methyl}(propan-2-yl)amine
137379-57-8 [RN]
atoms 13 bonds 13
Isopropyl (4-methylsulfanylbenzyl)amine
Isopropyl (4-methylsulfanyl-benzyl)-amine
ISOPROPYL({[4-(METHYLSULFANYL)PHENYL]METHYL})AMINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 283.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 125.0±22.6 °C
    Index of Refraction: 1.546
    Molar Refractivity: 61.5±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.07
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.78
    Polar Surface Area: 37 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 37.5±5.0 dyne/cm
    Molar Volume: 194.3±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) =  3.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  283.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  51.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0027  (Modified Grain method)
        Subcooled liquid VP: 0.00474 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):  1182
           log Kow used: 3.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  629.55 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.90E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.871E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.04  (KowWin est)
      Log Kaw used:  -5.550  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.590
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8084
       Biowin2 (Non-Linear Model)     :   0.7933
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6092  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0921
       Biowin6 (MITI Non-Linear Model):   0.0438
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2198
     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):  0.632 Pa (0.00474 mm Hg)
      Log Koa (Koawin est  ): 8.590
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.75E-006 
           Octanol/air (Koa) model:  9.55E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000171 
           Mackay model           :  0.00038 
           Octanol/air (Koa) model:  0.00758 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 106.4387 E-12 cm3/molecule-sec
          Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.206 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4810
          Log Koc:  3.682 
    
     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 = 1.644 (BCF = 44.1)
           log Kow used: 3.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.186E+004  hours   (494.2 days)
        Half-Life from Model Lake : 1.295E+005  hours   (5396 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.05  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     5.92  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       0.203           2.41         1000       
       Water     24              360          1000       
       Soil      75.4            720          1000       
       Sediment  0.432           3.24e+003    0          
         Persistence Time: 493 hr
    
    
    
    
                        

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