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Search term: MF = 'C_{19}H_{21}NO_{2}'

ChemSpider 2D Image | 3,4-Dihydro-1(2H)-quinolinyl(4-isopropoxyphenyl)methanone | C19H21NO2

3,4-Dihydro-1(2H)-quinolinyl(4-isopropoxyphenyl)methanone

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID763666

More details:






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

3,4-Dihydro-1(2H)-chinolinyl(4-isopropoxyphenyl)methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinoléinyl(4-isopropoxyphényl)méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinolinyl(4-isopropoxyphenyl)methanone [ACD/IUPAC Name]
3,4-Dihydroquinolin-1(2H)-yl(4-isopropoxyphenyl)methanone
Methanone, (3,4-dihydro-1(2H)-quinolinyl)[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
1-(4-isopropoxybenzoyl)-1,2,3,4-tetrahydroquinoline
1-[4-(propan-2-yloxy)benzoyl]-1,2,3,4-tetrahydroquinoline
3,4-dihydro-2H-quinolin-1-yl-(4-propan-2-yloxyphenyl)methanone
3,4-dihydroquinolin-1(2H)-yl[4-(propan-2-yloxy)phenyl]methanone
351157-92-1 [RN]
More...

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

AK-968/15360133 [DBID]
BIM-0046575.P001 [DBID]
CBMicro_046423 [DBID]
MLS000110207 [DBID]
SMR000106138 [DBID]
ZINC00442689 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 771.09
ACD/KOC (pH 5.5): 4056.85
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 771.09
ACD/KOC (pH 7.4): 4056.85
Polar Surface Area: 30 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 261.7±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 3.03E-006 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):  2.099
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0037
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1549
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0040
 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):  0.000404 Pa (3.03E-006 mm Hg)
  Log Koa (Koawin est  ): 11.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00743 
       Octanol/air (Koa) model:  0.0979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1707 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3474
      Log Koc:  3.541 

 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 = 2.721 (BCF = 525.7)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.954E+005  hours   (2.481E+004 days)
    Half-Life from Model Lake : 6.496E+006  hours   (2.706E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0142          4.74         1000       
   Water     10.6            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  6.92            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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