ChemSpider 2D Image | 3-Butoxy-N-{4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}benzamide | C23H26N4O6S

3-Butoxy-N-{4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}benzamide

  • Molecular FormulaC23H26N4O6S
  • Average mass486.541 Da
  • Monoisotopic mass486.157318 Da
  • ChemSpider ID1284305

More details:

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

3-Butoxy-N-{4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3-Butoxy-N-{4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}benzamide [ACD/IUPAC Name]
3-Butoxy-N-{4-[(2,6-diméthoxy-4-pyrimidinyl)sulfamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-butoxy-N-[4-[[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
3-butoxy-N-(4-(N-(2,6-dimethoxypyrimidin-4-yl)sulfamoyl)phenyl)benzamide
3-butoxy-N-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)benzamide
3-butoxy-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
3-butoxy-N-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}benzamide
457651-89-7 [RN]
N-(4-{[(2,6-dimethoxypyrimidin-4-yl)amino]sulfonyl}phenyl)(3-butoxyphenyl)carboxamide

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

ZINC01794673 [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: 1.604
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 21.79
ACD/KOC (pH 5.5): 144.22
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 3.68
ACD/KOC (pH 7.4): 24.37
Polar Surface Area: 137 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 365.4±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-016  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  0.04228
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.405E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -16.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2302
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1937  (months      )
   Biowin4 (Primary Survey Model) :   3.8516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2004
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5351
 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):  6.27E-011 Pa (4.7E-013 mm Hg)
  Log Koa (Koawin est  ): 21.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E+004 
       Octanol/air (Koa) model:  5.86E+008 
   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 = 214.0040 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 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    :  1.524E+004
      Log Koc:  4.183 

 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 = 3.191 (BCF = 1551)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.123E+015  hours   (4.679E+013 days)
    Half-Life from Model Lake : 1.225E+016  hours   (5.105E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       1.86e-005       1.2          1000       
   Water     5.96            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

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