ChemSpider 2D Image | 1-[(2R,4S)-4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl]-1-propanone | C19H22N2O

1-[(2R,4S)-4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl]-1-propanone

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID598831
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-[(2R,4S)-4-Anilino-2-methyl-3,4-dihydro-1(2H)-chinolinyl]-1-propanon [German] [ACD/IUPAC Name]
1-[(2R,4S)-4-Anilino-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl]-1-propanone [French] [ACD/IUPAC Name]
1-[(2R,4S)-4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl]-1-propanone [ACD/IUPAC Name]
1-[(2R,4S)-4-Anilino-2-methyl-3,4-dihydroquinolin-1(2H)-yl]propan-1-one
1-Propanone, 1-[(2R,4S)-3,4-dihydro-2-methyl-4-(phenylamino)-1(2H)-quinolinyl]- [ACD/Index Name]
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
1212260-75-7 [RN]
796-29-2 [RN]
C19H22N2O

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

ZINC00055106 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 358.72
ACD/KOC (pH 5.5): 2335.77
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 364.12
ACD/KOC (pH 7.4): 2370.94
Polar Surface Area: 32 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 260.0±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  25.53
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.665E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -9.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7119
   Biowin2 (Non-Linear Model)     :   0.8040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0481
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8309
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3860 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.004E+004
      Log Koc:  4.478 

 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 = 1.748 (BCF = 55.92)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+008  hours   (5.123E+006 days)
    Half-Life from Model Lake : 1.341E+009  hours   (5.589E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       9.82e-005       2.78         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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