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ChemSpider 2D Image | N4-ACETYLSULFAQUINOXALINE | C16H14N4O3S

N4-ACETYLSULFAQUINOXALINE

  • Molecular FormulaC16H14N4O3S
  • Average mass342.372 Da
  • Monoisotopic mass342.078674 Da
  • ChemSpider ID86562

More details:

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

6632-67-3 [RN]
Acetamide, N-[4-[(2-quinoxalinylamino)sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(2-Chinoxalinylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(2-Quinoxalinylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(2-Quinoxalinylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
N4-ACETYLSULFAQUINOXALINE
Acetamide, N-(4-((2-quinoxalinylamino)sulfonyl)phenyl)-
CHEMBL225266
MFCD01834605
N-(4-((2-Quinoxalinylamino)sulfonyl)phenyl)acetamide
More...

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

7ECX3219Y7 [DBID]
AIDS010009 [DBID]
AIDS-010009 [DBID]
NCI60_003948 [DBID]
NSC 41806 [DBID]
NSC41806 [DBID]
UNII:7ECX3219Y7 [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: 1.704
    Molar Refractivity: 90.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 13.92
    ACD/KOC (pH 5.5): 214.45
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.77
    Polar Surface Area: 109 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 79.4±3.0 dyne/cm
    Molar Volume: 232.2±3.0 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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 3.15E-010 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):  319.2
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -15.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7947
   Biowin2 (Non-Linear Model)     :   0.6981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1054
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6702
 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):  4.2E-008 Pa (3.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.4 
       Octanol/air (Koa) model:  1.55E+004 
   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 =  46.5118 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.760 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    :  1785
      Log Koc:  3.252 

 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 = 0.503 (BCF = 3.182)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.683E+013  hours   (3.201E+012 days)
    Half-Life from Model Lake : 8.382E+014  hours   (3.492E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       7.47e-007       5.52         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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