ChemSpider 2D Image | 1-[2,5-Dimethoxy-4-(methylsulfanyl)phenyl]-N-methyl-2-propanamine | C13H21NO2S

1-[2,5-Dimethoxy-4-(methylsulfanyl)phenyl]-N-methyl-2-propanamine

  • Molecular FormulaC13H21NO2S
  • Average mass255.376 Da
  • Monoisotopic mass255.129303 Da
  • ChemSpider ID9567090

More details:

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

1-[2,5-Dimethoxy-4-(methylsulfanyl)phenyl]-N-methyl-2-propanamin [German] [ACD/IUPAC Name]
1-[2,5-Dimethoxy-4-(methylsulfanyl)phenyl]-N-methyl-2-propanamine [ACD/IUPAC Name]
1-[2,5-Diméthoxy-4-(méthylsulfanyl)phényl]-N-méthyl-2-propanamine [French] [ACD/IUPAC Name]
1-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-N-methylpropan-2-amine
Benzeneethanamine, 2,5-dimethoxy-N,α-dimethyl-4-(methylthio)- [ACD/Index Name]
[2-(2,5-Dimethoxy-4-methylsulfanyl-phenyl)-1-methyl-ethyl]-methyl-amine
CHEMBL190857
No [Formula]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 359.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.1±27.9 °C
Index of Refraction: 1.535
Molar Refractivity: 74.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.16
Polar Surface Area: 56 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 238.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000232 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):  636.5
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -8.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0983
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2883
   Biowin6 (MITI Non-Linear Model):   0.0853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4930
 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):  0.0309 Pa (0.000232 mm Hg)
  Log Koa (Koawin est  ): 10.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-005 
       Octanol/air (Koa) model:  0.0238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00349 
       Mackay model           :  0.0077 
       Octanol/air (Koa) model:  0.655 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.5958 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2661
      Log Koc:  3.425 

 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 = 1.598 (BCF = 39.59)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.882E+006  hours   (1.618E+005 days)
    Half-Life from Model Lake : 4.235E+007  hours   (1.765E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.00179         1.09         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement