Found 67 results

Search term: MF = 'C_{13}H_{14}N_{2}O_{6}S_{2}'
ChemSpider 2D Image | Methyl 5-{[2-(methoxycarbonyl)-3-thienyl]sulfamoyl}-1-methyl-1H-pyrrole-2-carboxylate | C13H14N2O6S2

Methyl 5-{[2-(methoxycarbonyl)-3-thienyl]sulfamoyl}-1-methyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC13H14N2O6S2
  • Average mass358.390 Da
  • Monoisotopic mass358.029327 Da
  • ChemSpider ID2088602

More details:

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

1H-Pyrrole-2-carboxylic acid, 5-[[[2-(methoxycarbonyl)-3-thienyl]amino]sulfonyl]-1-methyl-, methyl ester [ACD/Index Name]
5-{[2-(Méthoxycarbonyl)-3-thiényl]sulfamoyl}-1-méthyl-1H-pyrrole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
methyl 5-({[2-(methoxycarbonyl)-3-thienyl]amino}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
Methyl 5-{[2-(methoxycarbonyl)-3-thienyl]sulfamoyl}-1-methyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Methyl-5-{[2-(methoxycarbonyl)-3-thienyl]sulfamoyl}-1-methyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]

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

Maybridge4_001326 [DBID]
ZINC01029516 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 548.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.5±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.66
ACD/KOC (pH 5.5): 745.91
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 40.66
ACD/KOC (pH 7.4): 417.35
Polar Surface Area: 140 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 240.1±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  258.6
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1159.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.619E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -11.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9253
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7886  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3675
   Biowin6 (MITI Non-Linear Model):   0.0840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5594
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 12.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1111 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.7
      Log Koc:  2.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.498 (BCF = 3.148)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.864E+009  hours   (2.444E+008 days)
    Half-Life from Model Lake : 6.398E+010  hours   (2.666E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.35e-005       3.42         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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