ChemSpider 2D Image | 1-{2-[(4-Iodo-2-methylphenyl)amino]-2-oxoethyl}-N-isopropyl-1,2,3,4-tetrahydro-5-quinolinecarboxamide | C22H26IN3O2

1-{2-[(4-Iodo-2-methylphenyl)amino]-2-oxoethyl}-N-isopropyl-1,2,3,4-tetrahydro-5-quinolinecarboxamide

  • Molecular FormulaC22H26IN3O2
  • Average mass491.365 Da
  • Monoisotopic mass491.106964 Da
  • ChemSpider ID11776998

More details:

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

1(2H)-Quinolineacetamide, 3,4-dihydro-N-(4-iodo-2-methylphenyl)-5-[[(1-methylethyl)amino]carbonyl]- [ACD/Index Name]
1-{2-[(4-Iod-2-methylphenyl)amino]-2-oxoethyl}-N-isopropyl-1,2,3,4-tetrahydro-5-chinolincarboxamid [German] [ACD/IUPAC Name]
1-{2-[(4-Iodo-2-méthylphényl)amino]-2-oxoéthyl}-N-isopropyl-1,2,3,4-tétrahydro-5-quinoléinecarboxamide [French] [ACD/IUPAC Name]
1-{2-[(4-Iodo-2-methylphenyl)amino]-2-oxoethyl}-N-isopropyl-1,2,3,4-tetrahydro-5-quinolinecarboxamide [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 624.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.7±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 564.68
ACD/KOC (pH 5.5): 3244.04
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 565.84
ACD/KOC (pH 7.4): 3250.68
Polar Surface Area: 61 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 337.9±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.51E-011 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):  0.1404
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -11.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0242
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6281  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8188
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9779
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 16.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  3.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7129 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.037E+004
      Log Koc:  4.482 

 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 = 2.687 (BCF = 486.2)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+010  hours   (1.274E+009 days)
    Half-Life from Model Lake : 3.335E+011  hours   (1.389E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00649         6.63         1000       
   Water     3.91            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  4.67            3.89e+004    0          
     Persistence Time: 7.82e+003 hr

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