ChemSpider 2D Image | 7-[(4-Methyl-1-piperazinyl)sulfonyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one | C16H22N4O3S

7-[(4-Methyl-1-piperazinyl)sulfonyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one

  • Molecular FormulaC16H22N4O3S
  • Average mass350.436 Da
  • Monoisotopic mass350.141266 Da
  • ChemSpider ID2046821

More details:

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

7-[(4-Methyl-1-piperazinyl)sulfonyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]chinoxalin-4(5H)-on [German] [ACD/IUPAC Name]
7-[(4-Methyl-1-piperazinyl)sulfonyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one [ACD/IUPAC Name]
7-[(4-Méthyl-1-pipérazinyl)sulfonyl]-1,2,3,3a-tétrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]quinoxalin-4(5H)-one, 1,2,3,3a-tetrahydro-7-[(4-methyl-1-piperazinyl)sulfonyl]- [ACD/Index Name]
1009549-45-4 [RN]
7-(4-methylpiperazin-1-ylsulfonyl)-1H,2H,3H,3aH,5H-pyrrolo[1,2-a]quinoxalin-4-one
7-[(4-methylpiperazin-1-yl)sulfonyl]-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxalin-4-one
7-[(4-methylpiperazino)sulfonyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one
7-[(4-METHYLPIPERAZINO)SULFONYL]-1,2,3,3α-TETRAHYDROPYRROLO[1,2-A]QUINOXALIN-4(5H)-ONE
MFCD04124184 [MDL number]

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

MLS000549309 [DBID]
SMR000168892 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 91.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.12
    ACD/LogD (pH 5.5): -0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.93
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.52
    ACD/KOC (pH 7.4): 46.05
    Polar Surface Area: 81 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 72.4±5.0 dyne/cm
    Molar Volume: 240.8±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) =  -1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.32E-009 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):  2228
       log Kow used: -1.02 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.835E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.02  (KowWin est)
  Log Kaw used:  -14.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3803
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8609  (months      )
   Biowin4 (Primary Survey Model) :   2.9716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2039
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9823
 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):  3.09E-007 Pa (2.32E-009 mm Hg)
  Log Koa (Koawin est  ): 13.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.6485 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.951 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4711
      Log Koc:  3.673 

 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: -1.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.455E+013  hours   (1.856E+012 days)
    Half-Life from Model Lake :  4.86E+014  hours   (2.025E+013 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       1.68e-007       0.808        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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