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Search term: MF = 'C_{19}H_{25}N_{3}O_{4}S'

ChemSpider 2D Image | 2-(N-ethyl-4-ethoxy-3-methylbenzenesulfonamido)-N-(pyridin-2-ylmethyl)acetamide | C19H25N3O4S

2-(N-ethyl-4-ethoxy-3-methylbenzenesulfonamido)-N-(pyridin-2-ylmethyl)acetamide

  • Molecular FormulaC19H25N3O4S
  • Average mass391.484 Da
  • Monoisotopic mass391.156586 Da
  • ChemSpider ID4994137

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2-(N-ethyl-4-ethoxy-3-methylbenzenesulfonamido)-N-(pyridin-2-ylmethyl)acetamide
2-(N-ethyl-4-ethoxy-3-methylbenzenesulfonamido)-N-[(pyridin-2-yl)methyl]acetamide
Acetamide, 2-[[(4-ethoxy-3-methylphenyl)sulfonyl]ethylamino]-N-(2-pyridinylmethyl)- [ACD/Index Name]
N2-[(4-Ethoxy-3-methylphenyl)sulfonyl]-N2-ethyl-N-(2-pyridinylmethyl)glycinamid [German] [ACD/IUPAC Name]
N2-[(4-Ethoxy-3-methylphenyl)sulfonyl]-N2-ethyl-N-(2-pyridinylmethyl)glycinamide [ACD/IUPAC Name]
N2-[(4-Éthoxy-3-méthylphényl)sulfonyl]-N2-éthyl-N-(2-pyridinylméthyl)glycinamide [French] [ACD/IUPAC Name]
2-(N-ETHYL4-ETHOXY-3-METHYLBENZENESULFONAMIDO)-N-(PYRIDIN-2-YLMETHYL)ACETAMIDE
2-(N-ETHYL4-ETHOXY-3-METHYLBENZENESULFONAMIDO)-N-[(PYRIDIN-2-YL)METHYL]ACETAMIDE
2-[(4-Ethoxy-3-methyl-benzenesulfonyl)-ethyl-amino]-N-pyridin-2-ylmethyl-acetamide
2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]-N-(pyridin-2-ylmethyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12932584 [DBID]
ZINC04938281 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.564
    Molar Refractivity: 104.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.52
    ACD/KOC (pH 5.5): 369.13
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.64
    ACD/KOC (pH 7.4): 384.15
    Polar Surface Area: 97 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 321.1±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) =  1.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  570.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  245.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.73E-012  (Modified Grain method)
        Subcooled liquid VP: 4.26E-010 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):  2697
           log Kow used: 1.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  999.44 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.65E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.304E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.65  (KowWin est)
      Log Kaw used:  -14.171  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.821
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8033
       Biowin2 (Non-Linear Model)     :   0.7905
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9327  (months      )
       Biowin4 (Primary Survey Model) :   3.4782  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0282
       Biowin6 (MITI Non-Linear Model):   0.0092
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0410
     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):  5.68E-008 Pa (4.26E-010 mm Hg)
      Log Koa (Koawin est  ): 15.821
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  52.8 
           Octanol/air (Koa) model:  1.63E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  37.5622 E-12 cm3/molecule-sec
          Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.417 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    :  5.549E+004
          Log Koc:  4.744 
    
     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 = 0.569 (BCF = 3.709)
           log Kow used: 1.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.021E+012  hours   (2.925E+011 days)
        Half-Life from Model Lake : 7.659E+013  hours   (3.191E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.03  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       4.84e-006       6.84         1000       
       Water     31.2            1.44e+003    1000       
       Soil      68.7            2.88e+003    1000       
       Sediment  0.0883          1.3e+004     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

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