ChemSpider 2D Image | 3,4,5-Triethoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamide | C22H36N2O4

3,4,5-Triethoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamide

  • Molecular FormulaC22H36N2O4
  • Average mass392.532 Da
  • Monoisotopic mass392.267517 Da
  • ChemSpider ID924337

More details:

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

3,4,5-Triethoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
3,4,5-triethoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
3,4,5-Triethoxy-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzamide
690987-81-6 [RN]

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

BAS 06290224 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 467.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.8±28.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 111.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.41
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.82
    Polar Surface Area: 69 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 41.7±5.0 dyne/cm
    Molar Volume: 363.3±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-011  (Modified Grain method)
    Subcooled liquid VP: 8.02E-009 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):  2.083
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9525
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6446
   Biowin6 (MITI Non-Linear Model):   0.1930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5594
 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):  1.07E-006 Pa (8.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  2.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.0179 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.395E+004
      Log Koc:  4.732 

 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 = 2.197 (BCF = 157.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.823E+011  hours   (2.843E+010 days)
    Half-Life from Model Lake : 7.444E+012  hours   (3.102E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       4.79e-007       1.36         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.972           3.89e+004    0          
     Persistence Time: 7.9e+003 hr

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