ChemSpider 2D Image | 3,4,5-Triethoxy-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}benzamide | C25H34N2O6S

3,4,5-Triethoxy-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}benzamide

  • Molecular FormulaC25H34N2O6S
  • Average mass490.612 Da
  • Monoisotopic mass490.213745 Da
  • ChemSpider ID2204132

More details:

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

3,4,5-Triethoxy-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-{4-[(4-méthyl-1-pipéridinyl)sulfonyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]- [ACD/Index Name]
3,4,5-triethoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
3,4,5-Triethoxy-N-[4-(4-methyl-piperidine-1-sulfonyl)-phenyl]-benzamide
3,4,5-triethoxy-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}benzamide
626207-27-0 [RN]
BTNPOAGJAHSTKY-UHFFFAOYSA-N
MFCD03697492
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41695305 [DBID]
BAS 05277350 [DBID]
ZINC08432839 [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: 1.561
    Molar Refractivity: 131.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1022.56
    ACD/KOC (pH 5.5): 4965.18
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1022.55
    ACD/KOC (pH 7.4): 4965.12
    Polar Surface Area: 103 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 405.2±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-015  (Modified Grain method)
    Subcooled liquid VP: 2.67E-012 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):  0.02882
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.885E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -13.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1199
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8864  (months      )
   Biowin4 (Primary Survey Model) :   3.5767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2554
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4512
 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):  3.56E-010 Pa (2.67E-012 mm Hg)
  Log Koa (Koawin est  ): 19.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+003 
       Octanol/air (Koa) model:  3.26E+006 
   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 = 134.9402 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 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    :  7.504E+004
      Log Koc:  4.875 

 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 = 3.317 (BCF = 2076)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.238E+012  hours   (1.766E+011 days)
    Half-Life from Model Lake : 4.623E+013  hours   (1.926E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.000737        1.9          1000       
   Water     5.29            1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  25.9            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

    Click to predict properties on the Chemicalize site


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