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Search term: MF = 'C_{15}H_{22}N_{2}O_{4}S'
ChemSpider 2D Image | Ethyl 4-[(1-azepanylsulfonyl)amino]benzoate | C15H22N2O4S

Ethyl 4-[(1-azepanylsulfonyl)amino]benzoate

  • Molecular FormulaC15H22N2O4S
  • Average mass326.411 Da
  • Monoisotopic mass326.130035 Da
  • ChemSpider ID1678815

More details:

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

4-[(1-Azépanylsulfonyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(hexahydro-1H-azepin-1-yl)sulfonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(1-azepanylsulfonyl)amino]benzoate [ACD/IUPAC Name]
Ethyl 4-[(azepan-1-ylsulfonyl)amino]benzoate
Ethyl-4-[(1-azepanylsulfonyl)amino]benzoat [German] [ACD/IUPAC Name]
825607-41-8 [RN]
AC1M3S1H
AGN-PC-0KDWIA
CHEMBL1610334
ethyl 4-(azepan-1-ylsulfonylamino)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43237976 [DBID]
MLS000052912 [DBID]
SMR000082768 [DBID]
ZINC02890976 [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: 466.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.1±29.3 °C
    Index of Refraction: 1.577
    Molar Refractivity: 84.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.62
    ACD/KOC (pH 5.5): 544.03
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 37.56
    ACD/KOC (pH 7.4): 438.23
    Polar Surface Area: 84 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 54.2±5.0 dyne/cm
    Molar Volume: 255.3±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 6.86E-007 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):  12.38
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.892E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7663
   Biowin2 (Non-Linear Model)     :   0.9208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2859
   Biowin6 (MITI Non-Linear Model):   0.1088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1474
 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):  9.15E-005 Pa (6.86E-007 mm Hg)
  Log Koa (Koawin est  ): 10.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4718 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  968.2
      Log Koc:  2.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.861 (BCF = 72.69)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+006  hours   (4.43E+004 days)
    Half-Life from Model Lake :  1.16E+007  hours   (4.832E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.0177          6.04         1000       
   Water     12.4            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.6             8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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