ChemSpider 2D Image | 4-({4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}amino)-4-oxobutanoic acid | C16H18N4O7S

4-({4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}amino)-4-oxobutanoic acid

  • Molecular FormulaC16H18N4O7S
  • Average mass410.402 Da
  • Monoisotopic mass410.089630 Da
  • ChemSpider ID2376366

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

4-({4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({4-[(2,6-Dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({4-[(2,6-diméthoxy-4-pyrimidinyl)sulfamoyl]phényl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-[[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]amino]-4-oxo- [ACD/Index Name]
3-[N-(4-{[(2,6-dimethoxypyrimidin-4-yl)amino]sulfonyl}phenyl)carbamoyl]propanoic acid
4-({4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}amino)-4-oxobutanoic acid
4-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}anilino)-4-oxobutanoic acid
4-[(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)amino]-4-oxobutanoic acid
4-[(4-{[(2,6-dimethoxypyrimidin-4-yl)amino]sulfonyl}phenyl)amino]-4-oxobutanoic acid
4-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1768/0074915 [DBID]
BAS 00918250 [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: 1.620
    Molar Refractivity: 96.2±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 165 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 75.9±3.0 dyne/cm
    Molar Volume: 273.7±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-015  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  104.2
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3801.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.462E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -19.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0988
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4864  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3302
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2267
 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):  6.01E-010 Pa (4.51E-012 mm Hg)
  Log Koa (Koawin est  ): 21.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+003 
       Octanol/air (Koa) model:  6.31E+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 = 205.7728 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 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    :  14.68
      Log Koc:  1.167 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+018  hours   (1.191E+017 days)
    Half-Life from Model Lake : 3.118E+019  hours   (1.299E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.8e-009        1.25         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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