ChemSpider 2D Image | 1'-[3-(6,7-Dimethoxy-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoyl]-1,4'-bipiperidine-4-carboxamide | C24H33N5O6

1'-[3-(6,7-Dimethoxy-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoyl]-1,4'-bipiperidine-4-carboxamide

  • Molecular FormulaC24H33N5O6
  • Average mass487.549 Da
  • Monoisotopic mass487.243073 Da
  • ChemSpider ID3404596

More details:






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

[1,4'-Bipiperidine]-4-carboxamide, 1'-[3-(1,4-dihydro-6,7-dimethoxy-2,4-dioxo-3(2H)-quinazolinyl)-1-oxopropyl]- [ACD/Index Name]
1'-[3-(6,7-Dimethoxy-2,4-dioxo-1,4-dihydro-3(2H)-chinazolinyl)propanoyl]-1,4'-bipiperidin-4-carboxamid [German] [ACD/IUPAC Name]
1'-[3-(6,7-Dimethoxy-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoyl]-1,4'-bipiperidine-4-carboxamide [ACD/IUPAC Name]
1'-[3-(6,7-Diméthoxy-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoyl]-1,4'-bipipéridine-4-carboxamide [French] [ACD/IUPAC Name]

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

EU-0023049 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.584
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.39
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.86
Polar Surface Area: 135 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 375.2±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  779.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-019  (Modified Grain method)
    Subcooled liquid VP: 1.15E-015 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):  92.31
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2152.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -26.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9943
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6423  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1977
 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):  1.53E-013 Pa (1.15E-015 mm Hg)
  Log Koa (Koawin est  ): 26.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+007 
       Octanol/air (Koa) model:  7.46E+013 
   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 = 373.5278 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.617 Min
   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    :  1027
      Log Koc:  3.012 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.04E+025  hours   (1.683E+024 days)
    Half-Life from Model Lake : 4.407E+026  hours   (1.836E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.76e-013       0.687        1000       
   Water     53.6            4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr




                    

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