ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-3-[(3-chlorophenyl)sulfonyl]-1H-pyrrolo[2,3-b]quinoxalin-2-amine | C24H17ClN4O4S

1-(1,3-Benzodioxol-5-ylmethyl)-3-[(3-chlorophenyl)sulfonyl]-1H-pyrrolo[2,3-b]quinoxalin-2-amine

  • Molecular FormulaC24H17ClN4O4S
  • Average mass492.934 Da
  • Monoisotopic mass492.065918 Da
  • ChemSpider ID1524174

More details:






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

1-(1,3-Benzodioxol-5-ylmethyl)-3-[(3-chlorophenyl)sulfonyl]-1H-pyrrolo[2,3-b]quinoxalin-2-amine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-3-[(3-chlorophényl)sulfonyl]-1H-pyrrolo[2,3-b]quinoxalin-2-amine [French] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-3-[(3-chlorphenyl)sulfonyl]-1H-pyrrolo[2,3-b]chinoxalin-2-amin [German] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]quinoxalin-2-amine, 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chlorophenyl)sulfonyl]- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-3-[(3-chlorophenyl)sulfonyl]pyrrolo[3,2-b]quinoxaline-2-ylamine
1-Benzo[1,3]dioxol-5-ylmethyl-3-(3-chloro-benzenesulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-ylamine
845665-37-4 [RN]

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

ZINC02416519 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 794.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.5±3.0 kJ/mol
Flash Point: 434.0±32.9 °C
Index of Refraction: 1.765
Molar Refractivity: 127.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2548.79
ACD/KOC (pH 5.5): 9546.58
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2548.82
ACD/KOC (pH 7.4): 9546.71
Polar Surface Area: 118 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 67.9±7.0 dyne/cm
Molar Volume: 307.0±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-016  (Modified Grain method)
    Subcooled liquid VP: 2.24E-013 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):  0.4972
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5857 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.231E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -17.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5980
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7509  (months      )
   Biowin4 (Primary Survey Model) :   2.8433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7495
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4365
 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):  2.99E-011 Pa (2.24E-013 mm Hg)
  Log Koa (Koawin est  ): 19.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+005 
       Octanol/air (Koa) model:  9.29E+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 = 356.3345 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.612 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  4.423E+004
      Log Koc:  4.646 

 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 = 1.188 (BCF = 15.41)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.142E+015  hours   (2.976E+014 days)
    Half-Life from Model Lake : 7.792E+016  hours   (3.247E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       9.82e-006       0.575        1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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