ChemSpider 2D Image | 5-Methyl-6H-thieno[2,3-b]pyrrole | C7H7NS

5-Methyl-6H-thieno[2,3-b]pyrrole

  • Molecular FormulaC7H7NS
  • Average mass137.202 Da
  • Monoisotopic mass137.029999 Da
  • ChemSpider ID19664364

More details:

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

5-Methyl-6H-thieno[2,3-b]pyrrol [German] [ACD/IUPAC Name]
5-Methyl-6H-thieno[2,3-b]pyrrole [ACD/IUPAC Name]
5-Méthyl-6H-thiéno[2,3-b]pyrrole [French] [ACD/IUPAC Name]
6H-Thieno[2,3-b]pyrrole, 5-methyl- [ACD/Index Name]
1261151-47-6 [RN]
6H-Thieno[2,3-b]pyrrole, 5-methyl
MFCD22200236

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.0 g/cm3
Boiling Point: 269.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 48.7±0.0 kJ/mol
Flash Point: 120.6±0.0 °C
Index of Refraction: 1.703
Molar Refractivity: 41.7±0.0 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 285.42
ACD/KOC (pH 5.5): 1991.79
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.42
ACD/KOC (pH 7.4): 1991.79
Polar Surface Area: 44 Å2
Polarizability: 16.5±0.0 10-24cm3
Surface Tension: 53.8±0.0 dyne/cm
Molar Volume: 107.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0026  (Modified Grain method)
    Subcooled liquid VP: 0.00723 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):  734.3
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  489.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.392E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -4.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7369
   Biowin2 (Non-Linear Model)     :   0.8372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8211  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3701
   Biowin6 (MITI Non-Linear Model):   0.3170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.964 Pa (0.00723 mm Hg)
  Log Koa (Koawin est  ): 7.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-006 
       Octanol/air (Koa) model:  2.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.000238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4102 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  874.8
      Log Koc:  2.942 

 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 = 1.165 (BCF = 14.63)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1293  hours   (53.86 days)
    Half-Life from Model Lake :  1.42E+004  hours   (591.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            13.9         1000       
   Water     26.9            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 466 hr

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