ChemSpider 2D Image | Methyl 2-({4-[(8-quinolinylsulfonyl)amino]benzoyl}amino)benzoate | C24H19N3O5S

Methyl 2-({4-[(8-quinolinylsulfonyl)amino]benzoyl}amino)benzoate

  • Molecular FormulaC24H19N3O5S
  • Average mass461.490 Da
  • Monoisotopic mass461.104553 Da
  • ChemSpider ID1640058

More details:

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

2-({4-[(8-Quinoléinylsulfonyl)amino]benzoyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-[(8-quinolinylsulfonyl)amino]benzoyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({4-[(8-quinolinylsulfonyl)amino]benzoyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({4-[(8-chinolinylsulfonyl)amino]benzoyl}amino)benzoat [German] [ACD/IUPAC Name]
694466-64-3 [RN]
AC1M3TFZ
AGN-PC-0KD8NZ
AKOS001694741
CBKinase1_004209
CBKinase1_016609
More...

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

AQ-390/42121446 [DBID]
ZINC02840878 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.691
    Molar Refractivity: 123.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 532.55
    ACD/KOC (pH 5.5): 3088.82
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 176.62
    ACD/KOC (pH 7.4): 1024.39
    Polar Surface Area: 123 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 322.7±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-016  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  0.3865
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.362E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -17.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9122
   Biowin2 (Non-Linear Model)     :   0.9618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0750
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9755
 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):  3.59E-011 Pa (2.69E-013 mm Hg)
  Log Koa (Koawin est  ): 21.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+004 
       Octanol/air (Koa) model:  1.78E+009 
   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 =  45.5734 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.816 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    :  7.663E+004
      Log Koc:  4.884 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.468 (BCF = 293.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.891E+016  hours   (1.205E+015 days)
    Half-Life from Model Lake : 3.154E+017  hours   (1.314E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       2.37e-006       5.63         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement