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Search term: 6314-28-9 (Found by approved synonym)
ChemSpider 2D Image | tnca | C9H6O2S

tnca

  • Molecular FormulaC9H6O2S
  • Average mass178.208 Da
  • Monoisotopic mass178.008850 Da
  • ChemSpider ID86542

More details:

Featured data source
The Merck Index Online

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

1-Benzothiophen-2-carbonsäure [German] [ACD/IUPAC Name]
1-Benzothiophene-2-carboxylic acid [ACD/IUPAC Name]
2-Benzothiophenecarboxylic Acid
6314-28-9 [RN]
Acide 1-benzothiophène-2-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid [ACD/Index Name]
HLR49221FQ
Thianaphthene-2-carboxylic acid
Thionaphthene-2-carboxylic acid
tnca
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00051636 [DBID]
467464_ALDRICH [DBID]
AIDS209139 [DBID]
AIDS-209139 [DBID]
BL 5583 [DBID]
BL-5583 [DBID]
CCRIS 4693 [DBID]
CDS1_000343 [DBID]
DivK1c_001383 [DBID]
e2 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 376.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 181.3±20.4 °C
Index of Refraction: 1.717
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 19.70
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.60
Polar Surface Area: 66 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 125.6±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 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):  198.6
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.9479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8932  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6000
   Biowin6 (MITI Non-Linear Model):   0.6051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6245
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 9.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  0.000774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.0583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6281 E-12 cm3/molecule-sec
      Half-Life =     0.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.25
      Log Koc:  1.941 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+005  hours   (5664 days)
    Half-Life from Model Lake : 1.483E+006  hours   (6.179E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0958          22.1         1000       
   Water     17.6            360          1000       
   Soil      82              720          1000       
   Sediment  0.232           3.24e+003    0          
     Persistence Time: 743 hr

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