ChemSpider 2D Image | 5-{[4-(2-hydroxyethyl)piperazino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylicacid | C12H19N3O5S

5-{[4-(2-hydroxyethyl)piperazino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylicacid

  • Molecular FormulaC12H19N3O5S
  • Average mass317.361 Da
  • Monoisotopic mass317.104553 Da
  • ChemSpider ID2088738

More details:

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

1H-Pyrrole-2-carboxylic acid, 5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-1-methyl- [ACD/Index Name]
5-{[4-(2-Hydroxyethyl)-1-piperazinyl]sulfonyl}-1-methyl-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
5-{[4-(2-Hydroxyethyl)-1-piperazinyl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
5-{[4-(2-hydroxyethyl)piperazino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylicacid
Acide 5-{[4-(2-hydroxyéthyl)-1-pipérazinyl]sulfonyl}-1-méthyl-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]

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

ZINC01029766 [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: 575.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.7±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 76.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -2.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 212.5±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-010 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):  7.315e+004
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.019E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -18.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7268
   Biowin2 (Non-Linear Model)     :   0.4550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4159
   Biowin6 (MITI Non-Linear Model):   0.1233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5389
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  2.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9449 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.08
      Log Koc:  1.082 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.039E+016  hours   (2.099E+015 days)
    Half-Life from Model Lake : 5.497E+017  hours   (2.29E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.25e-009       1.93         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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