ChemSpider 2D Image | 4-{[(E)-2-(5-Chloro-2-thienyl)vinyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-piperazinone | C18H17ClN4O3S2

4-{[(E)-2-(5-Chloro-2-thienyl)vinyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-piperazinone

  • Molecular FormulaC18H17ClN4O3S2
  • Average mass436.936 Da
  • Monoisotopic mass436.043060 Da
  • ChemSpider ID394486
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Piperazinone, 4-[[(E)-2-(5-chloro-2-thienyl)ethenyl]sulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)- [ACD/Index Name]
4-{[(E)-2-(5-Chlor-2-thienyl)vinyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-piperazinon [German] [ACD/IUPAC Name]
4-{[(E)-2-(5-Chloro-2-thienyl)vinyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-2-piperazinone [ACD/IUPAC Name]
4-{[(E)-2-(5-Chloro-2-thiényl)vinyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylméthyl)-2-pipérazinone [French] [ACD/IUPAC Name]
4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
4-[(E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one
4-{[(E)-2-(5-chlorothiophen-2-yl)ethene]sulfonyl}-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one
RPR209685
RRR

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 741.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 402.3±35.7 °C
Index of Refraction: 1.737
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.55
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 6.32
ACD/KOC (pH 7.4): 87.13
Polar Surface Area: 123 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 85.6±5.0 dyne/cm
Molar Volume: 275.3±5.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-015  (Modified Grain method)
    Subcooled liquid VP: 5.18E-012 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):  122.9
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.705E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -17.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5673
   Biowin2 (Non-Linear Model)     :   0.0745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9728  (months      )
   Biowin4 (Primary Survey Model) :   3.2574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3898
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2211
 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):  6.91E-010 Pa (5.18E-012 mm Hg)
  Log Koa (Koawin est  ): 18.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+003 
       Octanol/air (Koa) model:  2.44E+006 
   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 = 303.4410 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 311.0410 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.379 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.759 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.487E+005
      Log Koc:  5.542 

 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 = 0.351 (BCF = 2.246)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.125E+016  hours   (8.853E+014 days)
    Half-Life from Model Lake : 2.318E+017  hours   (9.658E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.9e-007        0.82         1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr




                    

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