ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-N-(1-benzyl-4-piperidinyl)-6-methoxy-4-quinolinecarboxamide | C30H29N3O4

2-(1,3-Benzodioxol-5-yl)-N-(1-benzyl-4-piperidinyl)-6-methoxy-4-quinolinecarboxamide

  • Molecular FormulaC30H29N3O4
  • Average mass495.569 Da
  • Monoisotopic mass495.215820 Da
  • ChemSpider ID1255889

More details:

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

2-(1,3-Benzodioxol-5-yl)-N-(1-benzyl-4-piperidinyl)-6-methoxy-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-(1-benzyl-4-pipéridinyl)-6-méthoxy-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-(1-benzyl-4-piperidinyl)-6-methoxy-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(1,3-benzodioxol-5-yl)-6-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-6-methoxy(4-quinolyl))-N-[1-benzyl(4-piperidyl)]carboxamide
2-(1,3-benzodioxol-5-yl)-N-(1-benzylpiperidin-4-yl)-6-methoxyquinoline-4-carboxamide
2-Benzo[1,3]dioxol-5-yl-6-methoxy-quinoline-4-carboxylic acid (1-benzyl-piperidin-4-yl)-amide
MFCD03944781

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

Density: 1.3±0.1 g/cm3
Boiling Point: 692.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 372.9±31.5 °C
Index of Refraction: 1.689
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 10.95
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 99.98
ACD/KOC (pH 7.4): 549.48
Polar Surface Area: 73 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 371.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-016  (Modified Grain method)
    Subcooled liquid VP: 2.57E-013 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):  0.2522
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.502 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.249E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -18.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0818
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7415  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3739
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6519
 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):  3.43E-011 Pa (2.57E-013 mm Hg)
  Log Koa (Koawin est  ): 22.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+004 
       Octanol/air (Koa) model:  8.09E+009 
   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 = 416.7441 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.479 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   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    :  1.557E+005
      Log Koc:  5.192 

 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 = 2.439 (BCF = 274.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+017  hours   (6.088E+015 days)
    Half-Life from Model Lake : 1.594E+018  hours   (6.642E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.18e-007       0.468        1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr

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