ChemSpider 2D Image | 3,4-Dihydro-1(2H)-quinolinyl(3,4,5-trimethoxyphenyl)methanone | C19H21NO4

3,4-Dihydro-1(2H)-quinolinyl(3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID106120

More details:






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

(3,4-Dihydro-2H-quinolin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
3,4-Dihydro-1(2H)-chinolinyl(3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinoléinyl(3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinolinyl(3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-1(2H)-quinolinyl)(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
1-(3,4,5-trimethoxybenzoyl)-1,2,3,4-tetrahydroquinoline
1,2,3,4-TETRAHYDRO-N-(3,4,5-TRIMETHOXYBENZOYL)QUINOLINE
1,2,3,4-tetrahydroquinolyl 3,4,5-trimethoxyphenyl ketone
3,4-dihydro-2H-quinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
3,4-dihydroquinolin-1(2H)-yl(3,4,5-trimethoxyphenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01130479 [DBID]
BRN 1657708 [DBID]
EU-0017535 [DBID]
MLS000120977 [DBID]
SMR000118381 [DBID]
ZINC00314645 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.4±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.67
ACD/KOC (pH 5.5): 869.56
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.67
ACD/KOC (pH 7.4): 869.56
Polar Surface Area: 48 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 276.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  24.92
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -9.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2522
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1723  (months      )
   Biowin4 (Primary Survey Model) :   3.7437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4848
   Biowin6 (MITI Non-Linear Model):   0.2801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3709
 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):  6.91E-005 Pa (5.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  1.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.611 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3570 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2828
      Log Koc:  3.451 

 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 = 1.582 (BCF = 38.21)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.162E+008  hours   (1.318E+007 days)
    Half-Life from Model Lake :  3.45E+009  hours   (1.437E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       5.38e-005       2.31         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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