ChemSpider 2D Image | 3-Methoxy-N-[4-(methylsulfanyl)benzyl]-1-propanamine | C12H19NOS

3-Methoxy-N-[4-(methylsulfanyl)benzyl]-1-propanamine

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID11871824

More details:






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

3-Methoxy-N-[4-(methylsulfanyl)benzyl]-1-propanamin [German] [ACD/IUPAC Name]
3-Methoxy-N-[4-(methylsulfanyl)benzyl]-1-propanamine [ACD/IUPAC Name]
3-Méthoxy-N-[4-(méthylsulfanyl)benzyl]-1-propanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, N-(3-methoxypropyl)-4-(methylthio)- [ACD/Index Name]
(3-METHOXYPROPYL)({[4-(METHYLSULFANYL)PHENYL]METHYL})AMINE
(3-Methoxy-propyl)-(4-methylsulfanyl-benzyl)-amine
3-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
3-methoxy-N-[4-(methylsulfanyl)benzyl]propan-1-amine
931992-28-8 [RN]
AB01322948-02
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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: 334.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 156.0±25.1 °C
    Index of Refraction: 1.541
    Molar Refractivity: 67.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.58
    Polar Surface Area: 47 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 39.8±5.0 dyne/cm
    Molar Volume: 216.3±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) =  2.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  321.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  87.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000157  (Modified Grain method)
        Subcooled liquid VP: 0.00062 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):  3214
           log Kow used: 2.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2368.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.08E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.448E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.35  (KowWin est)
      Log Kaw used:  -7.481  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.831
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4467
       Biowin2 (Non-Linear Model)     :   0.0751
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7169  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5562  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2027
       Biowin6 (MITI Non-Linear Model):   0.0637
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2859
     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):  0.0827 Pa (0.00062 mm Hg)
      Log Koa (Koawin est  ): 9.831
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.63E-005 
           Octanol/air (Koa) model:  0.00166 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00131 
           Mackay model           :  0.00289 
           Octanol/air (Koa) model:  0.117 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 110.6044 E-12 cm3/molecule-sec
          Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.160 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1062
          Log Koc:  3.026 
    
     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 = 1.112 (BCF = 12.93)
           log Kow used: 2.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.088E+006  hours   (4.532E+004 days)
        Half-Life from Model Lake : 1.187E+007  hours   (4.944E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.73  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.64  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       0.00656         2.32         1000       
       Water     18.1            900          1000       
       Soil      81.8            1.8e+003     1000       
       Sediment  0.114           8.1e+003     0          
         Persistence Time: 1.53e+003 hr
    
    
    
    
                        

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