ChemSpider 2D Image | 3-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide | C18H15ClN4O4S

3-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide

  • Molecular FormulaC18H15ClN4O4S
  • Average mass418.854 Da
  • Monoisotopic mass418.050262 Da
  • ChemSpider ID1001209

More details:

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

(3-chlorophenyl)-N-(4-{[(6-methoxypyrimidin-4-yl)amino]sulfonyl}phenyl)carboxamide
302952-06-3 [RN]
3-chloro-N-(4-(N-(6-methoxypyrimidin-4-yl)sulfamoyl)phenyl)benzamide
3-chloro-N-(4-{[(6-methoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)benzamide
3-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
3-CHLORO-N-{4-[(6-METHOXYPYRIMIDIN-4-YL)SULFAMOYL]PHENYL}BENZAMIDE
benzamide, 3-chloro-N-[4-[[(6-methoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]-

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

ZINC00945106 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 18.62
ACD/KOC (pH 5.5): 171.93
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 12.29
Polar Surface Area: 119 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 279.8±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-014  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  4.619
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.656E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7078
   Biowin2 (Non-Linear Model)     :   0.4963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9546  (months      )
   Biowin4 (Primary Survey Model) :   3.3606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1233
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9899
 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):  2.99E-009 Pa (2.24E-011 mm Hg)
  Log Koa (Koawin est  ): 18.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  7.8E+005 
   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 =  59.5566 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.155 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    :  1766
      Log Koc:  3.247 

 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 = 1.738 (BCF = 54.73)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+014  hours   (4.38E+012 days)
    Half-Life from Model Lake : 1.147E+015  hours   (4.778E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       4.2e-006        4.31         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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