ChemSpider 2D Image | N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide | C18H19N5O6S

N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC18H19N5O6S
  • Average mass433.438 Da
  • Monoisotopic mass433.105591 Da
  • ChemSpider ID1663807

More details:

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

4-Isoxazolecarboxamide, N-[4-[[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]-3,5-dimethyl- [ACD/Index Name]
N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-3,5-dimethyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
N-{4-[(2,6-Diméthoxy-4-pyrimidinyl)sulfamoyl]phényl}-3,5-diméthyl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
3,5-Dimethyl-isoxazole-4-carboxylic acid [4-(2,6-dimethoxy-pyrimidin-4-ylsulfamoyl)-phenyl]-amide
777874-22-3 [RN]
MFCD06624870
N-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-3,5-dimethyl-4-isoxazolecarboxamide
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
N-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

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

ZINC02872648 [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: 1.615
    Molar Refractivity: 104.9±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.74
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.97
    Polar Surface Area: 154 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 300.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-014  (Modified Grain method)
    Subcooled liquid VP: 9.93E-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):  7.478
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -17.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1245
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9212  (months      )
   Biowin4 (Primary Survey Model) :   3.4450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0646
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7556
 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):  1.32E-009 Pa (9.93E-012 mm Hg)
  Log Koa (Koawin est  ): 20.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+003 
       Octanol/air (Koa) model:  3.62E+007 
   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 = 201.9312 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 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    :  1150
      Log Koc:  3.061 

 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 = 1.467 (BCF = 29.33)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+016  hours   (4.747E+014 days)
    Half-Life from Model Lake : 1.243E+017  hours   (5.178E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       9.82e-008       1.27         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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