ChemSpider 2D Image | MFCD03720871 | C29H28N4O3

MFCD03720871

  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID2211420

More details:

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

3-Quinolinecarboxamide, 1,4,5,6,7,8-hexahydro-7-(4-methoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-(2-pyridinyl)- [ACD/Index Name]
476483-12-2 [RN]
7-(4-Methoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
7-(4-Méthoxyphényl)-2-méthyl-N-(6-méthyl-2-pyridinyl)-5-oxo-4-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
7-(4-Methoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-(2-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide [ACD/IUPAC Name]
MFCD03720871
7-(4-Methoxyphenyl)-2-methyl-N-(6-methylpyridin-2-yl)-5-oxo-4-(pyridin-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 390.9±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 365.86
ACD/KOC (pH 5.5): 2350.02
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.83
ACD/KOC (pH 7.4): 2452.58
Polar Surface Area: 93 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 370.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-016  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  8.661
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -22.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8763
   Biowin2 (Non-Linear Model)     :   0.5588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3739  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1590
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4697
 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):  3.01E-011 Pa (2.26E-013 mm Hg)
  Log Koa (Koawin est  ): 26.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+004 
       Octanol/air (Koa) model:  5.01E+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 = 207.7454 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  1.476E+006
      Log Koc:  6.169 

 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 = 2.313 (BCF = 205.6)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+021  hours   (5.491E+019 days)
    Half-Life from Model Lake : 1.438E+022  hours   (5.99E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       1.51e-011       0.742        1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.04e+003 hr

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