ChemSpider 2D Image | 3-[(Dibenzylamino)methyl]-6-isobutoxy-2-methylquinolin-4-ol | C29H32N2O2

3-[(Dibenzylamino)methyl]-6-isobutoxy-2-methylquinolin-4-ol

  • Molecular FormulaC29H32N2O2
  • Average mass440.577 Da
  • Monoisotopic mass440.246368 Da
  • ChemSpider ID1676608

More details:

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

3-[(Dibenzylamino)methyl]-6-isobutoxy-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-[(Dibenzylamino)méthyl]-6-isobutoxy-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-[(Dibenzylamino)methyl]-6-isobutoxy-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-[(Dibenzylamino)methyl]-6-isobutoxy-2-methylquinolin-4-ol
4(1H)-Quinolinone, 3-[[bis(phenylmethyl)amino]methyl]-2-methyl-6-(2-methylpropoxy)- [ACD/Index Name]
4-quinolinol, 3-[[bis(phenylmethyl)amino]methyl]-2-methyl-6-(2-methylpropoxy)-
3-[(dibenzylamino)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
3-{[bisbenzylamino]methyl}-2-methyl-6-(2-methylpropoxy)quinolin-4-ol
853739-99-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 568.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.5±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.83
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 21370.77
ACD/KOC (pH 5.5): 29158.40
ACD/LogD (pH 7.4): 6.80
ACD/BCF (pH 7.4): 85596.03
ACD/KOC (pH 7.4): 116787.70
Polar Surface Area: 42 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 394.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-012  (Modified Grain method)
    Subcooled liquid VP: 6.6E-010 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):  2.067
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.246E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4020
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0080  (months      )
   Biowin4 (Primary Survey Model) :   2.9452  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4922
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8164
 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):  8.8E-008 Pa (6.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.1 
       Octanol/air (Koa) model:  3.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 397.2643 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.385 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.618751 E-17 cm3/molecule-sec
      Half-Life =     0.099 Days (at 7E11 mol/cm3)
      Half-Life =      2.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.971E+005
      Log Koc:  5.776 

 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 = 2.839 (BCF = 690.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+011  hours   (8.232E+009 days)
    Half-Life from Model Lake : 2.155E+012  hours   (8.981E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       5.84e-005       0.508        1000       
   Water     7.46            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.28            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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