ChemSpider 2D Image | 1-(2,8-Dimethyl-4-o-tolylamino-3,4-dihydro-2H-quinolin-1-yl)-pentan-1-one | C23H30N2O

1-(2,8-Dimethyl-4-o-tolylamino-3,4-dihydro-2H-quinolin-1-yl)-pentan-1-one

  • Molecular FormulaC23H30N2O
  • Average mass350.497 Da
  • Monoisotopic mass350.235809 Da
  • ChemSpider ID3072411

More details:

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

1-(2,8-Dimethyl-4-o-tolylamino-3,4-dihydro-2H-quinolin-1-yl)-pentan-1-one
1-(4-(o-toluidino)-2,8-dimethyl-3,4-dihydroquinolin-1(2H)-yl)pentan-1-one
1-{2,8-Dimethyl-4-[(2-methylphenyl)amino]-3,4-dihydro-1(2H)-chinolinyl}-1-pentanon [German] [ACD/IUPAC Name]
1-{2,8-Diméthyl-4-[(2-méthylphényl)amino]-3,4-dihydro-1(2H)-quinoléinyl}-1-pentanone [French] [ACD/IUPAC Name]
1-{2,8-Dimethyl-4-[(2-methylphenyl)amino]-3,4-dihydro-1(2H)-quinolinyl}-1-pentanone [ACD/IUPAC Name]
1-{2,8-dimethyl-4-[(2-methylphenyl)amino]-3,4-dihydroquinolin-1(2H)-yl}pentan-1-one
1-Pentanone, 1-[3,4-dihydro-2,8-dimethyl-4-[(2-methylphenyl)amino]-1(2H)-quinolinyl]- [ACD/Index Name]
1-[2,8-dimethyl-4-(2-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
2,8-dimethyl-N-(2-methylphenyl)-1-pentanoyl-1,2,3,4-tetrahydro-4-quinolinamine
348131-30-6 [RN]

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

BAS 13119226 [DBID]
BIM-0028672.P001 [DBID]
CBMicro_028511 [DBID]
ChemDiv1_009883 [DBID]
EU-0044897 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 556.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.1±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 5.29
    ACD/BCF (pH 5.5): 6142.04
    ACD/KOC (pH 5.5): 17879.43
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6187.02
    ACD/KOC (pH 7.4): 18010.37
    Polar Surface Area: 32 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 325.6±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.1999
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.991E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7748
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8675
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  62.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0945 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.793E+005
      Log Koc:  5.446 

 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 = 3.347 (BCF = 2222)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.264E+007  hours   (2.61E+006 days)
    Half-Life from Model Lake : 6.833E+008  hours   (2.847E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.00101         2.31         1000       
   Water     6.81            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  27              8.1e+003     0          
     Persistence Time: 2.46e+003 hr

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