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Search term: MF = 'C_{16}H_{20}N_{2}O_{4}S'
ChemSpider 2D Image | 2,5-Diethoxy-N-(3-pyridinylmethyl)benzenesulfonamide | C16H20N2O4S

2,5-Diethoxy-N-(3-pyridinylmethyl)benzenesulfonamide

  • Molecular FormulaC16H20N2O4S
  • Average mass336.406 Da
  • Monoisotopic mass336.114380 Da
  • ChemSpider ID597751

More details:

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

2,5-Diethoxy-N-(3-pyridinylmethyl)benzenesulfonamide [ACD/IUPAC Name]
2,5-Diéthoxy-N-(3-pyridinylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2,5-Diethoxy-N-(3-pyridinylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-diethoxy-N-(3-pyridinylmethyl)- [ACD/Index Name]
[(2,5-diethoxyphenyl)sulfonyl](3-pyridylmethyl)amine
2,5-diethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
2,5-Diethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
337506-45-3 [RN]
AC1LEH0J
AGN-PC-0JUXIE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2154/0090468 [DBID]
MLS000108545 [DBID]
SMR000104499 [DBID]
ZINC00053209 [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: 528.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.2±32.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 88.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 36.32
    ACD/KOC (pH 5.5): 441.07
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.27
    ACD/KOC (pH 7.4): 489.01
    Polar Surface Area: 86 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 275.0±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  1095
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -10.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6966
   Biowin2 (Non-Linear Model)     :   0.7484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1253  (months      )
   Biowin4 (Primary Survey Model) :   3.4979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1698
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0507
 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):  3.28E-005 Pa (2.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0915 
       Octanol/air (Koa) model:  3.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9292 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.57E+004
      Log Koc:  4.196 

 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 = 1.225 (BCF = 16.77)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.778E+009  hours   (7.408E+007 days)
    Half-Life from Model Lake :  1.94E+010  hours   (8.081E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.98e-005       9.9          1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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