ChemSpider 2D Image | 4-{[(6-Chloro-9-oxo-9H-xanthen-4-yl)methyl]amino}-N-(2-pyrimidinyl)benzenesulfonamide | C24H17ClN4O4S

4-{[(6-Chloro-9-oxo-9H-xanthen-4-yl)methyl]amino}-N-(2-pyrimidinyl)benzenesulfonamide

  • Molecular FormulaC24H17ClN4O4S
  • Average mass492.934 Da
  • Monoisotopic mass492.065918 Da
  • ChemSpider ID346914

More details:

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

4-{[(6-Chlor-9-oxo-9H-xanthen-4-yl)methyl]amino}-N-(2-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-{[(6-Chloro-9-oxo-9H-xanthen-4-yl)methyl]amino}-N-(2-pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
4-{[(6-Chloro-9-oxo-9H-xanthén-4-yl)méthyl]amino}-N-(2-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(6-chloro-9-oxo-9H-xanthen-4-yl)methyl]amino]-N-2-pyrimidinyl- [ACD/Index Name]
4-{[(6-Chloro-9-oxo-9H-xanthen-4-yl)methyl]amino}-N-pyrimidin-2-ylbenzenesulfonamide

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

AIDS027639 [DBID]
AIDS-027639 [DBID]
NCI60_032481 [DBID]
NSC690557 [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: 764.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 416.4±35.7 °C
Index of Refraction: 1.717
Molar Refractivity: 126.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2807.85
ACD/KOC (pH 5.5): 10058.44
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 524.54
ACD/KOC (pH 7.4): 1879.05
Polar Surface Area: 119 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 79.2±3.0 dyne/cm
Molar Volume: 321.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-015  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  1.963
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063939 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.179E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -13.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3065
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7211  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9825  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5529
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8525
 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):  2.12E-010 Pa (1.59E-012 mm Hg)
  Log Koa (Koawin est  ): 16.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+004 
       Octanol/air (Koa) model:  2.79E+003 
   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 = 103.3647 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   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    :  2.961E+004
      Log Koc:  4.471 

 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 = 0.811 (BCF = 6.47)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.394E+011  hours   (2.247E+010 days)
    Half-Life from Model Lake : 5.884E+012  hours   (2.452E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00474         2.28         1000       
   Water     7.04            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.225           3.89e+004    0          
     Persistence Time: 5.85e+003 hr

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