ChemSpider 2D Image | p-Methylthioamphetamine | C10H15NS

p-Methylthioamphetamine

  • Molecular FormulaC10H15NS
  • Average mass181.298 Da
  • Monoisotopic mass181.092514 Da
  • ChemSpider ID133883

More details:






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

1-(4-methylthiophenyl)-2-aminopropane
1-[4-(Methylsulfanyl)phenyl]-2-propanamin [German] [ACD/IUPAC Name]
1-[4-(Methylsulfanyl)phenyl]-2-propanamine [ACD/IUPAC Name]
1-[4-(Méthylsulfanyl)phényl]-2-propanamine [French] [ACD/IUPAC Name]
1-[4-(Methylsulfanyl)phenyl]propan-2-amine
Benzeneethanamine, α-methyl-4-(methylthio)- [ACD/Index Name]
p-Methylthioamphetamine
α-Methyl-p-(methylthio)phenethylamine
?-methyl-4-(methylthio)-benzeneethanamine
14116-06-0 [RN]
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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: 289.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.6±22.6 °C
Index of Refraction: 1.568
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.98
Polar Surface Area: 51 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 173.9±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)
    Subcooled liquid VP: 0.00568 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):  5375
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  827.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -5.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8697
   Biowin2 (Non-Linear Model)     :   0.8930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1849
 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):  0.757 Pa (0.00568 mm Hg)
  Log Koa (Koawin est  ): 8.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-006 
       Octanol/air (Koa) model:  4.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000143 
       Mackay model           :  0.000317 
       Octanol/air (Koa) model:  0.0035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8837 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3471
      Log Koc:  3.540 

 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 = 1.114 (BCF = 13.01)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.511E+004  hours   (1046 days)
    Half-Life from Model Lake :  2.74E+005  hours   (1.142E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.119           4.22         1000       
   Water     21.6            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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