Found 1921 results

Search term: MF = 'C_{20}H_{26}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-3-(phenylsulfanyl)propanamide | C20H26N2O4S2

N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-3-(phenylsulfanyl)propanamide

  • Molecular FormulaC20H26N2O4S2
  • Average mass422.561 Da
  • Monoisotopic mass422.133392 Da
  • ChemSpider ID2248160

More details:

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

N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-3-(phenylsulfanyl)propanamid [German] [ACD/IUPAC Name]
N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-3-(phenylsulfanyl)propanamide [ACD/IUPAC Name]
N-[5-(Diéthylsulfamoyl)-2-méthoxyphényl]-3-(phénylsulfanyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[5-[(diethylamino)sulfonyl]-2-methoxyphenyl]-3-(phenylthio)- [ACD/Index Name]
827619-45-4 [RN]
MFCD06153895
N-(5-Diethylsulfamoyl-2-methoxy-phenyl)-3-phenylsulfanyl-propionamide
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-phenylsulfanylpropanamide
N-{5-[(diethylamino)sulfonyl]-2-methoxyphenyl}-3-(phenylthio)propanamide
N-{5-[(diethylamino)sulfonyl]-2-methoxyphenyl}-3-phenylthiopropanamide

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

ZINC04740517 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.612
    Molar Refractivity: 114.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 531.89
    ACD/KOC (pH 5.5): 3109.91
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 531.90
    ACD/KOC (pH 7.4): 3109.94
    Polar Surface Area: 109 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 56.8±5.0 dyne/cm
    Molar Volume: 330.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-013  (Modified Grain method)
    Subcooled liquid VP: 8.07E-011 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):  1.845
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.811E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -13.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0165
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1750  (months      )
   Biowin4 (Primary Survey Model) :   3.5255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0415
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2338
 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):  1.08E-008 Pa (8.07E-011 mm Hg)
  Log Koa (Koawin est  ): 17.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  279 
       Octanol/air (Koa) model:  3.56E+004 
   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 =  62.7862 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.044 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    :  2.385E+004
      Log Koc:  4.377 

 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 = 2.077 (BCF = 119.3)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+012  hours   (7.289E+010 days)
    Half-Life from Model Lake : 1.908E+013  hours   (7.951E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       6.41e-005       4.09         1000       
   Water     9.02            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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