ChemSpider 2D Image | 3,4-Dihydro-1(2H)-quinolinyl[4-(3-methylbutoxy)phenyl]methanone | C21H25NO2

3,4-Dihydro-1(2H)-quinolinyl[4-(3-methylbutoxy)phenyl]methanone

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID4129624

More details:

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

3,4-Dihydro-1(2H)-chinolinyl[4-(3-methylbutoxy)phenyl]methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinoléinyl[4-(3-méthylbutoxy)phényl]méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinolinyl[4-(3-methylbutoxy)phenyl]methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-1(2H)-quinolinyl)[4-(3-methylbutoxy)phenyl]- [ACD/Index Name]
(3,4-Dihydro-2H-quinolin-1-yl)-[4-(3-methyl-butoxy)-phenyl]-methanone
1-[4-(3-methylbutoxy)benzoyl]-1,2,3,4-tetrahydroquinoline
3,4-dihydro-1(2H)-quinolinyl[4-(isopentyloxy)phenyl]methanone
3,4-dihydro-2H-quinolin-1-yl-[4-(3-methylbutoxy)phenyl]methanone
3,4-dihydroquinolin-1(2H)-yl[4-(3-methylbutoxy)phenyl]methanone
4-(3-methylbutoxy)phenyl 1,2,3,4-tetrahydroquinolyl ketone
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 480.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.7±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2107.95
    ACD/KOC (pH 5.5): 8333.29
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2107.95
    ACD/KOC (pH 7.4): 8333.29
    Polar Surface Area: 30 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 294.7±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-008  (Modified Grain method)
    Subcooled liquid VP: 8.12E-007 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):  0.2082
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.253E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -6.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9903
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1703
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9520
 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):  0.000108 Pa (8.12E-007 mm Hg)
  Log Koa (Koawin est  ): 12.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7516 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.182E+004
      Log Koc:  4.072 

 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 = 3.477 (BCF = 2999)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.545E+005  hours   (1.477E+004 days)
    Half-Life from Model Lake : 3.868E+006  hours   (1.612E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0258          4.61         1000       
   Water     6.34            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  34.7            8.1e+003     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement