ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-(4-phenylbutyl)-4-quinolinecarboxamide | C28H28N2O3

2-(3,4-Dimethoxyphenyl)-N-(4-phenylbutyl)-4-quinolinecarboxamide

  • Molecular FormulaC28H28N2O3
  • Average mass440.534 Da
  • Monoisotopic mass440.209991 Da
  • ChemSpider ID1378653

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

2-(3,4-Dimethoxyphenyl)-N-(4-phenylbutyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-(4-phénylbutyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-(4-phenylbutyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(3,4-dimethoxyphenyl)-N-(4-phenylbutyl)- [ACD/Index Name]
[2-(3,4-dimethoxyphenyl)(4-quinolyl)]-N-(4-phenylbutyl)carboxamide
2-(3,4-dimethoxyphenyl)-N-(4-phenylbutyl)quinoline-4-carboxamide
2-(3,4-Dimethoxy-phenyl)-quinoline-4-carboxylic acid (4-phenyl-butyl)-amide
353477-38-0 [RN]
AC1LWYHH
AFPVYGUHVREJDT-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11986449 [DBID]
ZINC02081661 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.3±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 132.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4924.89
ACD/KOC (pH 5.5): 15268.43
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4957.14
ACD/KOC (pH 7.4): 15368.41
Polar Surface Area: 60 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 380.6±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-015  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  0.01435
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.585E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -14.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1945
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0023  (months      )
   Biowin4 (Primary Survey Model) :   3.5082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1188
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6011
 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):  5.8E-010 Pa (4.35E-012 mm Hg)
  Log Koa (Koawin est  ): 20.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E+003 
       Octanol/air (Koa) model:  1.66E+008 
   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 =  61.0145 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.104 Hrs
   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    :  4.183E+006
      Log Koc:  6.622 

 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 = 3.877 (BCF = 7527)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.901E+013  hours   (1.626E+012 days)
    Half-Life from Model Lake : 4.256E+014  hours   (1.773E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       3.45e-005       4.21         1000       
   Water     2.55            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  46.1            1.3e+004     0          
     Persistence Time: 5.12e+003 hr




                    

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