ChemSpider 2D Image | 1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-pentanone | C21H26N2O

1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-pentanone

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID2112640

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

1-(2-Methyl-4-phenylamino-3,4-dihydro-2H-quinolin-1-yl)-pentan-1-one
1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-chinolinyl)-1-pentanon [German] [ACD/IUPAC Name]
1-(4-Anilino-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)-1-pentanone [French] [ACD/IUPAC Name]
1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-pentanone [ACD/IUPAC Name]
1-(4-Anilino-2-methyl-3,4-dihydroquinolin-1(2H)-yl)pentan-1-one
1-Pentanone, 1-[3,4-dihydro-2-methyl-4-(phenylamino)-1(2H)-quinolinyl]- [ACD/Index Name]
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]pentan-1-one
1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolyl]pentan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40157890 [DBID]
BAS 00107995 [DBID]
TimTec1_000055 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.9±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2072.92
ACD/KOC (pH 5.5): 8198.36
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2104.32
ACD/KOC (pH 7.4): 8322.56
Polar Surface Area: 32 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 293.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  2.533
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8070
   Biowin2 (Non-Linear Model)     :   0.9457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0328
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0967
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  6.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8132 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.022E+005
      Log Koc:  5.009 

 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 = 2.504 (BCF = 319.1)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.301E+007  hours   (3.042E+006 days)
    Half-Life from Model Lake : 7.965E+008  hours   (3.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000343        2.63         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.68            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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