ChemSpider 2D Image | 2-Methyl-3-thiophenamine | C5H7NS

2-Methyl-3-thiophenamine

  • Molecular FormulaC5H7NS
  • Average mass113.181 Da
  • Monoisotopic mass113.029922 Da
  • ChemSpider ID14198926

More details:

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

2-Methyl-3-thiophenamin [German] [ACD/IUPAC Name]
2-Methyl-3-thiophenamine [ACD/IUPAC Name]
2-Méthyl-3-thiophénamine [French] [ACD/IUPAC Name]
2-Methylthiophen-3-amine
3-Thiophenamine, 2-methyl- [ACD/Index Name]
802305-56-2 [RN]
MFCD18415441

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

Density: 1.2±0.0 g/cm3
Boiling Point: 244.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 48.1±0.0 kJ/mol
Flash Point: 101.4±0.0 °C
Index of Refraction: 1.607
Molar Refractivity: 33.7±0.0 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 70.99
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.86
ACD/KOC (pH 7.4): 73.87
Polar Surface Area: 54 Å2
Polarizability: 13.4±0.0 10-24cm3
Surface Tension: 46.1±0.0 dyne/cm
Molar Volume: 97.5±0.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.143  (Modified Grain method)
    Subcooled liquid VP: 0.167 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):  6210
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.429E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -4.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5146
   Biowin2 (Non-Linear Model)     :   0.5179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2756
   Biowin6 (MITI Non-Linear Model):   0.1946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0044
 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):  22.3 Pa (0.167 mm Hg)
  Log Koa (Koawin est  ): 5.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  1.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.14
      Log Koc:  1.604 

 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 = 0.411 (BCF = 2.579)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      547.5  hours   (22.81 days)
    Half-Life from Model Lake :       6062  hours   (252.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           1.28         1000       
   Water     43              900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 645 hr

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