ChemSpider 2D Image | MFCD04114659 | C11H8N2S

MFCD04114659

  • Molecular FormulaC11H8N2S
  • Average mass200.260 Da
  • Monoisotopic mass200.040817 Da
  • ChemSpider ID13196832

More details:

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

1H-Indazole, 6-(3-thienyl)- [ACD/Index Name]
281203-98-3 [RN]
6-(3-Thienyl)-1H-indazol [German] [ACD/IUPAC Name]
6-(3-Thienyl)-1H-indazole [ACD/IUPAC Name]
6-(3-Thiényl)-1H-indazole [French] [ACD/IUPAC Name]
6-(Thiophen-3-yl)-1H-indazole
6-Thiophen-3-yl-1H-indazole
MFCD04114659
[281203-98-3] [RN]
6-(3-thiophenyl)-1H-indazole
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 377.0±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 180.3±11.3 °C
    Index of Refraction: 1.726
    Molar Refractivity: 59.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.51
    ACD/KOC (pH 5.5): 1725.13
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.53
    ACD/KOC (pH 7.4): 1725.32
    Polar Surface Area: 57 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 149.9±3.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-007  (Modified Grain method)
    Subcooled liquid VP: 8.65E-006 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):  170.8
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.405E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -6.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.5412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1739
   Biowin6 (MITI Non-Linear Model):   0.0821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.00115 Pa (8.65E-006 mm Hg)
  Log Koa (Koawin est  ): 9.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  0.000264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0859 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.0207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0966 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2212
      Log Koc:  3.345 

 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 = 1.470 (BCF = 29.54)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.524E+004  hours   (2302 days)
    Half-Life from Model Lake : 6.027E+005  hours   (2.511E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.153           3.24         1000       
   Water     21.4            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.257           3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


    Advertisement