ChemSpider 2D Image | 1-(3,5-Dimethoxyphenyl)-N-[4-(methylsulfanyl)benzyl]methanamine | C17H21NO2S

1-(3,5-Dimethoxyphenyl)-N-[4-(methylsulfanyl)benzyl]methanamine

  • Molecular FormulaC17H21NO2S
  • Average mass303.419 Da
  • Monoisotopic mass303.129303 Da
  • ChemSpider ID645551

More details:

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

1-(3,5-Dimethoxyphenyl)-N-[4-(methylsulfanyl)benzyl]methanamin [German] [ACD/IUPAC Name]
1-(3,5-Dimethoxyphenyl)-N-[4-(methylsulfanyl)benzyl]methanamine [ACD/IUPAC Name]
1-(3,5-Diméthoxyphényl)-N-[4-(méthylsulfanyl)benzyl]méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 3,5-dimethoxy-N-[[4-(methylthio)phenyl]methyl]- [ACD/Index Name]
N-[(3,5-dimethoxyphenyl)methyl]-1-[4-(methylthio)phenyl]methanamine
(3,5-Dimethoxy-benzyl)-(4-methylsulfanyl-benzyl)-amine
(3,5-dimethoxybenzyl)[4-(methylthio)benzyl]amine
(3,5-dimethoxyphenyl)-N-[4-(methylsulfanyl)benzyl]methanamine
[(3,5-dimethoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine
[(3,5-dimethoxyphenyl)methyl][(4-methylthiophenyl)methyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11822384 [DBID]
MLS000578653 [DBID]
SMR000186146 [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: 447.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.6±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 7.49
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 60.35
    ACD/KOC (pH 7.4): 364.39
    Polar Surface Area: 56 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 47.1±5.0 dyne/cm
    Molar Volume: 264.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-007  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  45.33
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.484E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0207
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1806
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4480
 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):  0.000719 Pa (5.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  5.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.0924 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.204 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.438E+004
      Log Koc:  4.536 

 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 = 2.384 (BCF = 242.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.188E+007  hours   (3.828E+006 days)
    Half-Life from Model Lake : 1.002E+009  hours   (4.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       9.44e-005       0.907        1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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