ChemSpider 2D Image | 2-{[(1-Methyl-1H-pyrrol-2-yl)carbonyl]amino}-2-oxoethyl 3-[(4-acetyl-1-piperazinyl)sulfonyl]benzoate | C21H24N4O7S

2-{[(1-Methyl-1H-pyrrol-2-yl)carbonyl]amino}-2-oxoethyl 3-[(4-acetyl-1-piperazinyl)sulfonyl]benzoate

  • Molecular FormulaC21H24N4O7S
  • Average mass476.503 Da
  • Monoisotopic mass476.136566 Da
  • ChemSpider ID4026191

More details:

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

2-{[(1-Methyl-1H-pyrrol-2-yl)carbonyl]amino}-2-oxoethyl 3-[(4-acetyl-1-piperazinyl)sulfonyl]benzoate [ACD/IUPAC Name]
2-{[(1-Methyl-1H-pyrrol-2-yl)carbonyl]amino}-2-oxoethyl-3-[(4-acetyl-1-piperazinyl)sulfonyl]benzoat [German] [ACD/IUPAC Name]
3-[(4-Acétyl-1-pipérazinyl)sulfonyl]benzoate de 2-{[(1-méthyl-1H-pyrrol-2-yl)carbonyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(4-acetyl-1-piperazinyl)sulfonyl]-, 2-[[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

MLS000394162 [DBID]
SMR000248529 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 120.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 81.19
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.26
ACD/KOC (pH 7.4): 80.93
Polar Surface Area: 143 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 336.0±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  766.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-019  (Modified Grain method)
    Subcooled liquid VP: 2.66E-015 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):  82.57
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.771E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -20.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9050
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2322  (months      )
   Biowin4 (Primary Survey Model) :   3.5946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0484
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8412
 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):  3.55E-013 Pa (2.66E-015 mm Hg)
  Log Koa (Koawin est  ): 21.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+006 
       Octanol/air (Koa) model:  5.06E+008 
   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 = 153.0569 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 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    :  2426
      Log Koc:  3.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.093E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.340  days   
  Kb Half-Life at pH 7:      73.398  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.281 (BCF = 1.911)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.783E+018  hours   (2.41E+017 days)
    Half-Life from Model Lake : 6.309E+019  hours   (2.629E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.12e-006       1.68         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement