ChemSpider 2D Image | N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenylacetamide | C22H26N2O2

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

  • Molecular FormulaC22H26N2O2
  • Average mass350.454 Da
  • Monoisotopic mass350.199432 Da
  • ChemSpider ID2112664

More details:

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

Acetamide, N-phenyl-N-[1,2,3,4-tetrahydro-2-methyl-1-(2-methyl-1-oxopropyl)-4-quinolinyl]- [ACD/Index Name]
N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-4-chinolinyl)-N-phenylacetamid [German] [ACD/IUPAC Name]
N-(1-Isobutyryl-2-méthyl-1,2,3,4-tétrahydro-4-quinoléinyl)-N-phénylacétamide [French] [ACD/IUPAC Name]
N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenylacetamide [ACD/IUPAC Name]
N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylacetamide
N-(1-Isobutyryl-2-methyl-1,2,3,4-tetrahydro-quinolin-4-yl)-N-phenyl-acetamide
295363-83-6 [RN]
AC1MDDXK
AGN-PC-0K0S6R
HMS1558I11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40097481 [DBID]
BAS 00225068 [DBID]
TimTec1_008490 [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: 530.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 228.9±22.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 480.59
    ACD/KOC (pH 5.5): 2892.10
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 480.59
    ACD/KOC (pH 7.4): 2892.15
    Polar Surface Area: 41 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 309.1±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-010  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  11.4
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.322E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -7.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1291
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3383  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7579  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0299
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4720
 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):  6.64E-006 Pa (4.98E-008 mm Hg)
  Log Koa (Koawin est  ): 10.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  0.0183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1232 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.768E+004
      Log Koc:  4.576 

 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 = 1.764 (BCF = 58.05)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.108E+006  hours   (8.783E+004 days)
    Half-Life from Model Lake : 2.299E+007  hours   (9.581E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0617          5.02         1000       
   Water     14.1            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.505           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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