ChemSpider 2D Image | 2-(Ethylsulfanyl)-N-[4-(2-pyrimidinylsulfamoyl)phenyl]benzamide | C19H18N4O3S2

2-(Ethylsulfanyl)-N-[4-(2-pyrimidinylsulfamoyl)phenyl]benzamide

  • Molecular FormulaC19H18N4O3S2
  • Average mass414.501 Da
  • Monoisotopic mass414.082031 Da
  • ChemSpider ID1034713

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

2-(Ethylsulfanyl)-N-[4-(2-pyrimidinylsulfamoyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-(Ethylsulfanyl)-N-[4-(2-pyrimidinylsulfamoyl)phenyl]benzamide [ACD/IUPAC Name]
2-(Éthylsulfanyl)-N-[4-(2-pyrimidinylsulfamoyl)phényl]benzamide [French] [ACD/IUPAC Name]
2-(ethylsulfanyl)-N-{4-[(2-pyrimidinylamino)sulfonyl]phenyl}benzamide
2-(ethylthio)-N-{4-[(pyrimidin-2-ylamino)sulfonyl]phenyl}benzamide
Benzamide, 2-(ethylthio)-N-[4-[(2-pyrimidinylamino)sulfonyl]phenyl]- [ACD/Index Name]
(2-ethylthiophenyl)-N-{4-[(pyrimidin-2-ylamino)sulfonyl]phenyl}carboxamide
2-(ethylsulfanyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
2-(ETHYLSULFANYL)-N-{4-[(PYRIMIDIN-2-YL)SULFAMOYL]PHENYL}BENZAMIDE
2-(ethylthio)-N-{4-[(2-pyrimidinylamino)sulfonyl]phenyl}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01010421 [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: 1.685
    Molar Refractivity: 109.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 91.22
    ACD/KOC (pH 5.5): 836.12
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 7.47
    ACD/KOC (pH 7.4): 68.45
    Polar Surface Area: 135 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 75.7±5.0 dyne/cm
    Molar Volume: 289.1±5.0 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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-014  (Modified Grain method)
    Subcooled liquid VP: 9.54E-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):  5.852
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7604
   Biowin2 (Non-Linear Model)     :   0.4537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2290  (months      )
   Biowin4 (Primary Survey Model) :   3.4551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2541
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8351
 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):  1.27E-009 Pa (9.54E-012 mm Hg)
  Log Koa (Koawin est  ): 15.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+003 
       Octanol/air (Koa) model:  1.84E+003 
   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 =  26.5983 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.826 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    :  9026
      Log Koc:  3.955 

 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 = 1.670 (BCF = 46.79)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.033E+011  hours   (1.264E+010 days)
    Half-Life from Model Lake : 3.309E+012  hours   (1.379E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0035          9.65         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.316           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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