ChemSpider 2D Image | 3,4,5-Trimethoxy-N-{2-[4-(1-pyrrolidinylsulfonyl)phenyl]ethyl}benzamide | C22H28N2O6S

3,4,5-Trimethoxy-N-{2-[4-(1-pyrrolidinylsulfonyl)phenyl]ethyl}benzamide

  • Molecular FormulaC22H28N2O6S
  • Average mass448.533 Da
  • Monoisotopic mass448.166809 Da
  • ChemSpider ID858109

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

3,4,5-Trimethoxy-N-{2-[4-(1-pyrrolidinylsulfonyl)phenyl]ethyl}benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-{2-[4-(1-pyrrolidinylsulfonyl)phenyl]ethyl}benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-{2-[4-(1-pyrrolidinylsulfonyl)phényl]éthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[2-[4-(1-pyrrolidinylsulfonyl)phenyl]ethyl]- [ACD/Index Name]
3,4,5-trimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
3,4,5-trimethoxy-N-{2-[4-(pyrrolidin-1-ylsulfonyl)phenyl]ethyl}benzamide
3,4,5-Trimethoxy-N-{2-[4-(pyrrolidine-1-sulfonyl)-phenyl]-ethyl}-benzamide
381680-04-2 [RN]
AC1LKGCA
AGN-PC-0JZ1TO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/15157934 [DBID]
ZINC00643225 [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: 1.572
    Molar Refractivity: 117.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.92
    ACD/KOC (pH 5.5): 377.27
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.92
    ACD/KOC (pH 7.4): 377.27
    Polar Surface Area: 103 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 356.6±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-014  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  5.737
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -14.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1946
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9045  (months      )
   Biowin4 (Primary Survey Model) :   3.5689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2132
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5849
 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):  2.56E-009 Pa (1.92E-011 mm Hg)
  Log Koa (Koawin est  ): 17.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  1.31E+005 
   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 = 116.8368 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 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    :  6.123E+004
      Log Koc:  4.787 

 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 = 1.485 (BCF = 30.57)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.912E+013  hours   (1.63E+012 days)
    Half-Life from Model Lake : 4.267E+014  hours   (1.778E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.45e-005       2.2          1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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