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ChemSpider 2D Image | 2-[(3,4-Dimethylphenyl)sulfanyl]ethanamine | C10H15NS

2-[(3,4-Dimethylphenyl)sulfanyl]ethanamine

  • Molecular FormulaC10H15NS
  • Average mass181.298 Da
  • Monoisotopic mass181.092514 Da
  • ChemSpider ID1883878

More details:






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

2-[(3,4-Dimethylphenyl)sulfanyl]ethanamin [German] [ACD/IUPAC Name]
2-[(3,4-Dimethylphenyl)sulfanyl]ethanamine [ACD/IUPAC Name]
2-[(3,4-Diméthylphényl)sulfanyl]éthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[(3,4-dimethylphenyl)thio]- [ACD/Index Name]
192634-83-6 [RN]
2-((3,4-Dimethylphenyl)thio)ethanamine
2-[(3,4-dimethylphenyl)sulfanyl]ethan-1-amine
2-[(3,4-dimethylphenyl)thio]ethanamine
MFCD06359949

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

Density: 1.0±0.1 g/cm3
Boiling Point: 284.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 125.9±24.0 °C
Index of Refraction: 1.572
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: 2.74
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 16.01
Polar Surface Area: 51 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 172.8±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00132  (Modified Grain method)
    Subcooled liquid VP: 0.00347 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):  2688
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  507.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9244
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4125
   Biowin6 (MITI Non-Linear Model):   0.2389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0355
 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):  0.463 Pa (0.00347 mm Hg)
  Log Koa (Koawin est  ): 8.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-006 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000234 
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.00935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1459 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3544
      Log Koc:  3.549 

 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 = 1.386 (BCF = 24.3)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.253E+005  hours   (5222 days)
    Half-Life from Model Lake : 1.367E+006  hours   (5.697E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.0372          3.16         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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