ChemSpider 2D Image | sulfaquinoxaline | C14H12N4O2S

sulfaquinoxaline

  • Molecular FormulaC14H12N4O2S
  • Average mass300.336 Da
  • Monoisotopic mass300.068085 Da
  • ChemSpider ID5147

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

200-423-2 [EINECS]
290026
4-Amino-N-(2-chinoxalinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Amino-N-(2-quinoxalinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(2-quinoxalinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(quinoxalin-2-yl)benzenesulfonamide
4-Amino-N-[(2E)-2(1H)-chinoxalinyliden]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Amino-N-[(2E)-2(1H)-quinoxalinylidene]benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-[(2E)-2(1H)-quinoxalinylidène]benzènesulfonamide [French] [ACD/IUPAC Name]
5058
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45662_RIEDEL [DBID]
AI3-17254 [DBID]
AIDS008316 [DBID]
AIDS-008316 [DBID]
BRN 0290026 [DBID]
Caswell No. 721 [DBID]
DivK1c_000035 [DBID]
EPA Pesticide Chemical Code 077901 [DBID]
KBio1_000035 [DBID]
KBio2_001890 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 551.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.1±32.9 °C
Index of Refraction: 1.734
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 7.81
ACD/KOC (pH 5.5): 145.35
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.76
Polar Surface Area: 106 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 83.8±3.0 dyne/cm
Molar Volume: 201.4±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) =  0.84
    Log Kow (Exper. database match) =  1.68
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    MP  (exp database):  247.5 deg C
    Subcooled liquid VP: 2.93E-008 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):  449.2
       log Kow used: 1.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.5 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.36 mg/L
    Wat Sol (Exper. database match) =  7.50
       Exper. Ref:  MERCK INDEX (1996); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.853E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (exp database)
  Log Kaw used:  -12.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3708
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2651
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3006
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  66.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7697 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2098
      Log Koc:  3.322 

 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 = 0.594 (BCF = 3.923)
       log Kow used: 1.68 (expkow database)

 Volatilization from Water:
    Henry LC:  4.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+011  hours   (9.719E+009 days)
    Half-Life from Model Lake : 2.545E+012  hours   (1.06E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       5.37e-006       3.84         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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