Found 1 result

Search term: UNIXIJGBRPLSDE (Found by InChIKey (skeleton match))
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
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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

    Click to predict properties on the Chemicalize site


    Advertisement