ChemSpider 2D Image | 2-(1H-Tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid | C10H10N4O2S

2-(1H-Tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID750776

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

2-(1H-Tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonsäure [German] [ACD/IUPAC Name]
2-(1H-Tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid [ACD/IUPAC Name]
Acide 2-(1H-tétrazol-1-yl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(1H-tetrazol-1-yl)- [ACD/Index Name]
2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
2-(1H-tetraazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
2-(1H-tetrazol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid
2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
2-Tetrazol-1-yl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid
461457-23-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04886558 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 522.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 270.0±32.9 °C
    Index of Refraction: 1.853
    Molar Refractivity: 63.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 109 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 84.1±7.0 dyne/cm
    Molar Volume: 142.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  622.4
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5213.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -12.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9146
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2808
   Biowin6 (MITI Non-Linear Model):   0.1289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5226
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 13.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3018 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1862
      Log Koc:  3.270 

 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: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.027E+010  hours   (1.678E+009 days)
    Half-Life from Model Lake : 4.393E+011  hours   (1.831E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.61e-007       10.6         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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