ChemSpider 2D Image | 3-[(4-Chlorophenyl)sulfonyl]-1-heptyl-1H-pyrrolo[2,3-b]quinoxalin-2-amine | C23H25ClN4O2S

3-[(4-Chlorophenyl)sulfonyl]-1-heptyl-1H-pyrrolo[2,3-b]quinoxalin-2-amine

  • Molecular FormulaC23H25ClN4O2S
  • Average mass456.988 Da
  • Monoisotopic mass456.138672 Da
  • ChemSpider ID1519777

More details:

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

1H-Pyrrolo[2,3-b]quinoxalin-2-amine, 3-[(4-chlorophenyl)sulfonyl]-1-heptyl- [ACD/Index Name]
3-[(4-Chlorophenyl)sulfonyl]-1-heptyl-1H-pyrrolo[2,3-b]quinoxalin-2-amine [ACD/IUPAC Name]
3-[(4-Chlorophényl)sulfonyl]-1-heptyl-1H-pyrrolo[2,3-b]quinoxalin-2-amine [French] [ACD/IUPAC Name]
3-[(4-Chlorphenyl)sulfonyl]-1-heptyl-1H-pyrrolo[2,3-b]chinoxalin-2-amin [German] [ACD/IUPAC Name]
3-(4-Chloro-benzenesulfonyl)-1-heptyl-1H-pyrrolo[2,3-b]quinoxalin-2-ylamine
3-(4-chlorophenyl)sulfonyl-1-heptylpyrrolo[3,2-b]quinoxalin-2-amine
3-[(4-chlorophenyl)sulfonyl]-1-heptylpyrrolo[3,2-b]quinoxaline-2-ylamine
844831-09-0 [RN]
AC1LZORR
AGN-PC-0KB31W
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 685.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.2±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 124.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.60
    ACD/LogD (pH 5.5): 7.25
    ACD/BCF (pH 5.5): 189675.33
    ACD/KOC (pH 5.5): 208724.27
    ACD/LogD (pH 7.4): 7.25
    ACD/BCF (pH 7.4): 189680.13
    ACD/KOC (pH 7.4): 208729.53
    Polar Surface Area: 99 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 334.2±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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):  0.005465
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -14.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2222
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1461  (months      )
   Biowin4 (Primary Survey Model) :   3.1838  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4363
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8488
 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):  9.48E-010 Pa (7.11E-012 mm Hg)
  Log Koa (Koawin est  ): 19.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+003 
       Octanol/air (Koa) model:  9.27E+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 =  89.7421 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.002E+006
      Log Koc:  6.602 

 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 = 3.160 (BCF = 1446)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.888E+013  hours   (7.866E+011 days)
    Half-Life from Model Lake : 2.059E+014  hours   (8.581E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       6.31e-005       2.86         1000       
   Water     6.12            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement