ChemSpider 2D Image | N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-2-(2-isopropylphenoxy)acetamide | C23H26N4O6S

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

  • Molecular FormulaC23H26N4O6S
  • Average mass486.541 Da
  • Monoisotopic mass486.157318 Da
  • ChemSpider ID1644824

More details:

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

Acetamide, N-[4-[[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]-2-[2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-2-(2-isopropylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}-2-(2-isopropylphenoxy)acetamide [ACD/IUPAC Name]
N-{4-[(2,6-Diméthoxy-4-pyrimidinyl)sulfamoyl]phényl}-2-(2-isopropylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-(2-isopropylphenoxy)acetamide

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

ZINC02848302 [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: 1.605
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 21.00
ACD/KOC (pH 5.5): 138.82
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 3.69
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: 364.6±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-016  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  0.03983
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -15.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1765
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8205  (months      )
   Biowin4 (Primary Survey Model) :   3.5140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0923
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4303
 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):  9.63E-011 Pa (7.22E-013 mm Hg)
  Log Koa (Koawin est  ): 21.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+004 
       Octanol/air (Koa) model:  2.88E+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 = 208.2068 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  3.192E+004
      Log Koc:  4.504 

 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 = 3.214 (BCF = 1636)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.145E+014  hours   (2.144E+013 days)
    Half-Life from Model Lake : 5.613E+015  hours   (2.339E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       2.56e-005       1.23         1000       
   Water     5.84            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

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