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Search term: MF = 'C_{25}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | 2-[N-(3,4-dimethylphenyl)benzenesulfonamido]-N-(quinolin-8-yl)acetamide | C25H23N3O3S

2-[N-(3,4-dimethylphenyl)benzenesulfonamido]-N-(quinolin-8-yl)acetamide

  • Molecular FormulaC25H23N3O3S
  • Average mass445.533 Da
  • Monoisotopic mass445.146027 Da
  • ChemSpider ID2151364

More details:

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

2-[N-(3,4-dimethylphenyl)benzenesulfonamido]-N-(quinolin-8-yl)acetamide
Acetamide, 2-[(3,4-dimethylphenyl)(phenylsulfonyl)amino]-N-8-quinolinyl- [ACD/Index Name]
N2-(3,4-Diméthylphényl)-N2-(phénylsulfonyl)-N-8-quinoléinylglycinamide [French] [ACD/IUPAC Name]
N2-(3,4-Dimethylphenyl)-N2-(phenylsulfonyl)-N-8-quinolinylglycinamide [ACD/IUPAC Name]
N-8-Chinolinyl-N2-(3,4-dimethylphenyl)-N2-(phenylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
2-[(3,4-dimethylphenyl)(phenylsulfonyl)amino]-N-(8-quinolyl)acetamide
2-[Benzenesulfonyl-(3,4-dimethyl-phenyl)-amino]-N-quinolin-8-yl-acetamide
N2-(3,4-dimethylphenyl)-N2-(phenylsulfonyl)-N1-8-quinolinylglycinamide
N2-(3,4-dimethylphenyl)-N2-(phenylsulfonyl)-N-quinolin-8-ylglycinamide

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

ZINC03145016 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 126.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1092.02
ACD/KOC (pH 5.5): 5203.00
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1092.90
ACD/KOC (pH 7.4): 5207.18
Polar Surface Area: 88 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 334.5±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.03252
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.506E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9830
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0327  (months      )
   Biowin4 (Primary Survey Model) :   3.2782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2393
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5672
 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):  1.67E-010 Pa (1.25E-012 mm Hg)
  Log Koa (Koawin est  ): 18.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+004 
       Octanol/air (Koa) model:  1.5E+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 = 120.8074 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 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    :  1.504E+006
      Log Koc:  6.177 

 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 = 3.528 (BCF = 3372)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.966E+011  hours   (4.153E+010 days)
    Half-Life from Model Lake : 1.087E+013  hours   (4.53E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.00503         2.12         1000       
   Water     4.3             1.44e+003    1000       
   Soil      59.6            2.88e+003    1000       
   Sediment  36.1            1.3e+004     0          
     Persistence Time: 3.99e+003 hr

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