ChemSpider 2D Image | 3-Ethoxy-N-[4-(2-pyrimidinylsulfamoyl)phenyl]propanamide | C15H18N4O4S

3-Ethoxy-N-[4-(2-pyrimidinylsulfamoyl)phenyl]propanamide

  • Molecular FormulaC15H18N4O4S
  • Average mass350.393 Da
  • Monoisotopic mass350.104889 Da
  • ChemSpider ID4989441

More details:

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

3-Ethoxy-N-[4-(2-pyrimidinylsulfamoyl)phenyl]propanamid [German] [ACD/IUPAC Name]
3-Ethoxy-N-[4-(2-pyrimidinylsulfamoyl)phenyl]propanamide [ACD/IUPAC Name]
3-Éthoxy-N-[4-(2-pyrimidinylsulfamoyl)phényl]propanamide [French] [ACD/IUPAC Name]
3-ethoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
Propanamide, 3-ethoxy-N-[4-[(2-pyrimidinylamino)sulfonyl]phenyl]- [ACD/Index Name]
3-Ethoxy-N-[4-(pyrimidin-2-ylsulfamoyl)-phenyl]-propionamide
3-ETHOXY-N-{4-[(PYRIMIDIN-2-YL)SULFAMOYL]PHENYL}PROPANAMIDE
3-ethoxy-N-{4-[(pyrimidin-2-ylamino)sulfonyl]phenyl}propanamide
878679-45-9 [RN]
MFCD06154858

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

ASN 10212706 [DBID]
ZINC04913880 [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: 1.611
    Molar Refractivity: 88.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 2.92
    ACD/KOC (pH 5.5): 71.41
    ACD/LogD (pH 7.4): -0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.20
    Polar Surface Area: 119 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 254.0±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-009 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):  1884
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2521.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4435
   Biowin2 (Non-Linear Model)     :   0.0627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0040
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6587
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 12.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5315 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.1
      Log Koc:  2.026 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+011  hours   (4.308E+009 days)
    Half-Life from Model Lake : 1.128E+012  hours   (4.7E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000153        6.66         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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