Found 1 result

Search term: 175201-75-9 (Found by approved synonym)
ChemSpider 2D Image | Methyl 4-(methylsulphonyl)-3-pyrrol-1-ylthiophene-2-carboxylate | C11H11NO4S2

Methyl 4-(methylsulphonyl)-3-pyrrol-1-ylthiophene-2-carboxylate

  • Molecular FormulaC11H11NO4S2
  • Average mass285.339 Da
  • Monoisotopic mass285.012939 Da
  • ChemSpider ID2058828

More details:

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

175201-75-9 [RN]
2-Thiophenecarboxylic acid, 4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)-, methyl ester [ACD/Index Name]
4-(Méthylsulfonyl)-3-(1H-pyrrol-1-yl)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)-2-thiophenecarboxylate [ACD/IUPAC Name]
METHYL 4-(METHYLSULFONYL)-3-(1H-PYRROL-1-YL)THIOPHENE-2-CARBOXYLATE
Methyl 4-(methylsulphonyl)-3-pyrrol-1-ylthiophene-2-carboxylate
METHYL 4-METHANESULFONYL-3-(1H-PYRROL-1-YL)THIOPHENE-2-CARBOXYLATE
Methyl-4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
MFCD00067935 [MDL number]
[175201-75-9] [RN]
More...

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

Maybridge1_004682 [DBID]
SDCCGMLS-0066133.P001 [DBID]
ZINC00096172 [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: 516.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.1±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 71.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.40
    ACD/KOC (pH 5.5): 145.86
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.40
    ACD/KOC (pH 7.4): 145.86
    Polar Surface Area: 102 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 200.4±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-008  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  2709
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -11.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.9542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2489
   Biowin6 (MITI Non-Linear Model):   0.0675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3716
 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):  0.00042 Pa (3.15E-006 mm Hg)
  Log Koa (Koawin est  ): 12.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00714 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7460 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  648.4
      Log Koc:  2.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.704E+010  hours   (1.543E+009 days)
    Half-Life from Model Lake : 4.041E+011  hours   (1.684E+010 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       4.69e-007       2.3          1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement