ChemSpider 2D Image | 2,5-Dimethyl-1-(2-thienylmethyl)pyrrole-3-carboxylic acid | C12H13NO2S

2,5-Dimethyl-1-(2-thienylmethyl)pyrrole-3-carboxylic acid

  • Molecular FormulaC12H13NO2S
  • Average mass235.302 Da
  • Monoisotopic mass235.066696 Da
  • ChemSpider ID2017980

More details:

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

1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-1-(2-thienylmethyl)- [ACD/Index Name]
2,5-Dimethyl-1-(2-thienylmethyl)-1H-pyrrol-3-carbonsäure [German] [ACD/IUPAC Name]
2,5-DIMETHYL-1-(2-THIENYLMETHYL)-1H-PYRROLE-3-CARBOXYLIC ACID [ACD/IUPAC Name]
2,5-Dimethyl-1-(2-thienylmethyl)pyrrole-3-carboxylic acid
2,5-dimethyl-1-(thien-2-ylmethyl)-1H-pyrrole-3-carboxylic acid
2,5-Dimethyl-1-[(thiophen-2-yl)methyl]-1H-pyrrole-3-carboxylic acid
306936-14-1 [RN]
Acide 2,5-diméthyl-1-(2-thiénylméthyl)-1H-pyrrole-3-carboxylique [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylicacid, 2,5-dimethyl-1-(2-thienylmethyl)-
2,5-Dimethyl-1-(2-ThienYl-Methyl)-1H-Pyrrole-3-Carboxylic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01567217 [DBID]
Maybridge1_008501 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 200.8±27.3 °C
Index of Refraction: 1.622
Molar Refractivity: 65.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 161.00
ACD/KOC (pH 5.5): 1175.53
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 6.01
ACD/KOC (pH 7.4): 43.85
Polar Surface Area: 70 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 186.9±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-007  (Modified Grain method)
    Subcooled liquid VP: 1.99E-005 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):  12.54
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -8.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9217
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.2990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0309
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 12.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4423 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  811.3
      Log Koc:  2.909 

 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: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.318E+006  hours   (1.799E+005 days)
    Half-Life from Model Lake :  4.71E+007  hours   (1.963E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00156         2.11         1000       
   Water     11.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.23            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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