ChemSpider 2D Image | 1-Methyl-4-[methyl(3-pyridinylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid | C13H15N3O4S

1-Methyl-4-[methyl(3-pyridinylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

  • Molecular FormulaC13H15N3O4S
  • Average mass309.341 Da
  • Monoisotopic mass309.078339 Da
  • ChemSpider ID11865930

More details:

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

1H-Pyrrole-2-carboxylic acid, 1-methyl-4-[[methyl(3-pyridinylmethyl)amino]sulfonyl]- [ACD/Index Name]
1-Methyl-4-[methyl(3-pyridinylmethyl)sulfamoyl]-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
1-Methyl-4-[methyl(3-pyridinylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
1-Methyl-4-[methyl(pyridin-3-ylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
1-methyl-4-{[methyl(pyridin-3-ylmethyl)amino]sulfonyl}-1H-pyrrole-2-carboxylic acid
937629-51-1 [RN]
Acide 1-méthyl-4-[méthyl(3-pyridinylméthyl)sulfamoyl]-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]
1-METHYL-4-([METHYL(PYRIDIN-3-YLMETHYL)AMINO]SULFONYL)-1H-PYRROLE-2-CARBOXYLIC ACID
1-METHYL-4-[METHYL(PYRIDIN-3-YLMETHYL)SULFAMOYL]PYRROLE-2-CARBOXYLIC ACID
1-methyl-4-{methyl[(pyridin-3-yl)methyl]sulfamoyl}-1H-pyrrole-2-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 567.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 297.2±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.93
ACD/LogD (pH 7.4): -1.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 224.3±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 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):  3.818e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15771 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 :   1.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -14.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6226
   Biowin2 (Non-Linear Model)     :   0.3544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3893  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1298
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0037
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 15.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2343 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  881
      Log Koc:  2.945 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.644E+012  hours   (2.768E+011 days)
    Half-Life from Model Lake : 7.248E+013  hours   (3.02E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.6e-008        12.7         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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