ChemSpider 2D Image | 1-({5-[2-(2-Chloro-3,4-dimethoxyphenyl)vinyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}acetyl)-4-piperidinecarboxamide | C20H23ClN4O6

1-({5-[2-(2-Chloro-3,4-dimethoxyphenyl)vinyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}acetyl)-4-piperidinecarboxamide

  • Molecular FormulaC20H23ClN4O6
  • Average mass450.873 Da
  • Monoisotopic mass450.130615 Da
  • ChemSpider ID2974483

More details:

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

1-({5-[2-(2-Chlor-3,4-dimethoxyphenyl)vinyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}acetyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-({5-[2-(2-Chloro-3,4-dimethoxyphenyl)vinyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}acetyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2-{5-[2-(2-Chloro-3,4-diméthoxyphényl)vinyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}acétyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[5-[2-(2-chloro-3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl]acetyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 682.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.3±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 110.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 81.26
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 81.26
Polar Surface Area: 124 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 310.7±7.0 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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-015  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  191.1
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.309E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -17.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0346
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7715  (months      )
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1911
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2576
 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):  1.97E-010 Pa (1.48E-012 mm Hg)
  Log Koa (Koawin est  ): 18.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+004 
       Octanol/air (Koa) model:  1.54E+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 = 115.8975 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.4975 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.039 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.6E+004
      Log Koc:  4.204 

 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 = 0.099 (BCF = 1.257)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.911E+016  hours   (1.213E+015 days)
    Half-Life from Model Lake : 3.176E+017  hours   (1.323E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.73e-007       2.04         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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