ChemSpider 2D Image | N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-2-methyl-N-phenylpropanamide | C24H30N2O2

N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-2-methyl-N-phenylpropanamide

  • Molecular FormulaC24H30N2O2
  • Average mass378.507 Da
  • Monoisotopic mass378.230713 Da
  • ChemSpider ID2144680

More details:

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

N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-4-chinolinyl)-2-methyl-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-(1-Isobutyryl-2-méthyl-1,2,3,4-tétrahydro-4-quinoléinyl)-2-méthyl-N-phénylpropanamide [French] [ACD/IUPAC Name]
N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-2-methyl-N-phenylpropanamide [ACD/IUPAC Name]
N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-2-methyl-N-phenylpropanamide
Propanamide, 2-methyl-N-phenyl-N-[1,2,3,4-tetrahydro-2-methyl-1-(2-methyl-1-oxopropyl)-4-quinolinyl]- [ACD/Index Name]
2-methyl-N-[2-methyl-1-(2-methylpropanoyl)(4-1,2,3,4-tetrahydroquinolyl)]-N-phenylpropanamide
2-methyl-N-[2-methyl-1-(2-methylpropanoyl)-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylpropanamide
2-methyl-N-[2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
332074-50-7 [RN]
N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-quinolin-4-yl)-N-phenyl-isobutyramide

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

BAS 00916292 [DBID]
BIM-0034178.P001 [DBID]
CBMicro_033992 [DBID]
EU-0044991 [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: 545.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 227.8±22.5 °C
Index of Refraction: 1.574
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1371.73
ACD/KOC (pH 5.5): 6127.10
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1371.75
ACD/KOC (pH 7.4): 6127.18
Polar Surface Area: 41 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 342.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-008 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):  1.288
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.038E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -7.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1157
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1636
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7174
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5370 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.149E+005
      Log Koc:  5.060 

 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 = 2.463 (BCF = 290.7)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+006  hours   (5.181E+004 days)
    Half-Life from Model Lake : 1.357E+007  hours   (5.653E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.109           4.8          1000       
   Water     14.2            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  4.32            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement