ChemSpider 2D Image | N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-2-(4-methylphenoxy)acetamide | C21H22N4O6S

N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-2-(4-methylphenoxy)acetamide

  • Molecular FormulaC21H22N4O6S
  • Average mass458.488 Da
  • Monoisotopic mass458.126007 Da
  • ChemSpider ID873487

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

Acetamide, N-[4-[[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]-2-(4-methylphenoxy)- [ACD/Index Name]
N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-2-(4-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-2-(4-methylphenoxy)acetamide [ACD/IUPAC Name]
N-{4-[(2,6-Diméthoxy-4-pyrimidinyl)sulfamoyl]phényl}-2-(4-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-2-(4-methylphenoxy)acetamide
319428-59-6 [RN]
AC1LK3B6
AGN-PC-0JZCAT
MFCD00805534
MLS002540644
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40084992 [DBID]
BAS 02929823 [DBID]
MLS000110507 [DBID]
SMR000106436 [DBID]
ZINC00671524 [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: 1.621
    Molar Refractivity: 116.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 4.93
    ACD/KOC (pH 5.5): 49.24
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.63
    Polar Surface Area: 137 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 330.8±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-015  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.3586
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.038E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -16.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1898
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8825  (months      )
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2261
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5615
 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):  2.6E-010 Pa (1.95E-012 mm Hg)
  Log Koa (Koawin est  ): 20.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+004 
       Octanol/air (Koa) model:  6.25E+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 = 206.0683 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  1.025E+004
      Log Koc:  4.011 

 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 = 2.514 (BCF = 326.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.829E+014  hours   (3.679E+013 days)
    Half-Life from Model Lake : 9.631E+015  hours   (4.013E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       6.23e-006       1.25         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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