ChemSpider 2D Image | N-{3-[(4-Acetylphenyl)amino]-2-quinoxalinyl}-2-thiophenesulfonamide | C20H16N4O3S2

N-{3-[(4-Acetylphenyl)amino]-2-quinoxalinyl}-2-thiophenesulfonamide

  • Molecular FormulaC20H16N4O3S2
  • Average mass424.496 Da
  • Monoisotopic mass424.066376 Da
  • ChemSpider ID1512063

More details:

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

2-Thiophenesulfonamide, N-[3-[(4-acetylphenyl)amino]-2-quinoxalinyl]- [ACD/Index Name]
N-{3-[(4-Acetylphenyl)amino]-2-chinoxalinyl}-2-thiophensulfonamid [German] [ACD/IUPAC Name]
N-{3-[(4-Acetylphenyl)amino]-2-quinoxalinyl}-2-thiophenesulfonamide [ACD/IUPAC Name]
N-{3-[(4-Acétylphényl)amino]-2-quinoxalinyl}-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
577963-88-3 [RN]
N-(3-((4-acetylphenyl)amino)quinoxalin-2-yl)thiophene-2-sulfonamide
N-[3-(4-acetylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
N-{3-[(4-acetylphenyl)amino]quinoxalin-2-yl}thiophene-2-sulfonamide
Thiophene-2-sulfonic acid [3-(4-acetyl-phenylamino)-quinoxalin-2-yl]-amide

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

ZINC02385480 [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: 628.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.9±34.3 °C
Index of Refraction: 1.719
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 417.92
ACD/KOC (pH 5.5): 2493.42
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 35.82
ACD/KOC (pH 7.4): 213.69
Polar Surface Area: 138 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 77.9±3.0 dyne/cm
Molar Volume: 286.2±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-014  (Modified Grain method)
    Subcooled liquid VP: 3.22E-011 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):  4.306
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.573E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -16.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3185
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1037  (months      )
   Biowin4 (Primary Survey Model) :   3.1047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4999
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9629
 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):  4.29E-009 Pa (3.22E-011 mm Hg)
  Log Koa (Koawin est  ): 19.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  699 
       Octanol/air (Koa) model:  3.65E+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 = 268.6084 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.670 Min
   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    :  1.366E+004
      Log Koc:  4.136 

 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 = 0.894 (BCF = 7.834)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.068E+014  hours   (2.112E+013 days)
    Half-Life from Model Lake : 5.529E+015  hours   (2.304E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       6.01e-007       0.956        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement