ChemSpider 2D Image | MFCD00729142 | C12H9NS

MFCD00729142

  • Molecular FormulaC12H9NS
  • Average mass199.272 Da
  • Monoisotopic mass199.045563 Da
  • ChemSpider ID745479

More details:

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

169210-29-1 [RN]
2-(2-Thienyl)indolizin [German] [ACD/IUPAC Name]
2-(2-Thienyl)indolizine [ACD/IUPAC Name]
2-(2-Thiényl)indolizine [French] [ACD/IUPAC Name]
2-(thiophen-2-yl)indolizine
Indolizine, 2-(2-thienyl)- [ACD/Index Name]
MFCD00729142
2-(THIOPHEN-2-YL)INDOLIZINE|2-(THIOPHEN-2-YL)INDOLIZINE
2-indolizin-2-ylthiophene
2-Thiophen-2-ylindolizine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3865/0164186 [DBID]
AIDS218427 [DBID]
AIDS-218427 [DBID]
IFLab1_000405 [DBID]
ZINC00388868 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 62.0±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 499.11
    ACD/KOC (pH 5.5): 2971.50
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 499.11
    ACD/KOC (pH 7.4): 2971.50
    Polar Surface Area: 33 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 165.5±7.0 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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000173 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):  12.24
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.441E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6527
   Biowin2 (Non-Linear Model)     :   0.5446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7588  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1933
   Biowin6 (MITI Non-Linear Model):   0.1047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  0.0231 Pa (0.000173 mm Hg)
  Log Koa (Koawin est  ): 11.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00468 
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.757 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.5559 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+004
      Log Koc:  4.310 

 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 = 2.507 (BCF = 321.5)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.625E+005  hours   (1.51E+004 days)
    Half-Life from Model Lake : 3.955E+006  hours   (1.648E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.0291          1.19         1000       
   Water     17.4            360          1000       
   Soil      79.3            720          1000       
   Sediment  3.22            3.24e+003    0          
     Persistence Time: 688 hr

    Click to predict properties on the Chemicalize site


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