ChemSpider 2D Image | 4-(2-Methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid | C9H8N2O2S

4-(2-Methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

  • Molecular FormulaC9H8N2O2S
  • Average mass208.237 Da
  • Monoisotopic mass208.030655 Da
  • ChemSpider ID5474774

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

1H-Pyrrole-2-carboxylic acid, 4-(2-methyl-4-thiazolyl)- [ACD/Index Name]
4-(2-Methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
4-(2-Methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
871547-64-7 [RN]
Acide 4-(2-méthyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]
[871547-64-7] [RN]
1H-Pyrazole-5-carbaldehyde [ACD/IUPAC Name]
4-(2-Methylthiazol-4-yl)-1H-pyrrole-2-carboxylic acid
4-(2-Methylthiazol-4-yl)-1H-pyrrole-2-carboxylicacid
MFCD07352167 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 500.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 256.5±28.7 °C
    Index of Refraction: 1.662
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.82
    ACD/LogD (pH 7.4): -1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 69.5±3.0 dyne/cm
    Molar Volume: 144.5±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-007  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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):  683.5
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  817.51 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 :   1.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -12.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5387
   Biowin6 (MITI Non-Linear Model):   0.4148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4436
 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):  0.001 Pa (7.51E-006 mm Hg)
  Log Koa (Koawin est  ): 14.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  64.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0976 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3950 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.6
      Log Koc:  2.416 

 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: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.662E+010  hours   (3.193E+009 days)
    Half-Life from Model Lake : 8.359E+011  hours   (3.483E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       2.38e-007       3.45         1000       
   Water     22              360          1000       
   Soil      77.9            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 717 hr

    Click to predict properties on the Chemicalize site


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