ChemSpider 2D Image | N-{1-[(2,6-Dimethylphenyl)carbamoyl]cyclopentyl}-N-isobutyl-2-quinolinecarboxamide | C28H33N3O2

N-{1-[(2,6-Dimethylphenyl)carbamoyl]cyclopentyl}-N-isobutyl-2-quinolinecarboxamide

  • Molecular FormulaC28H33N3O2
  • Average mass443.581 Da
  • Monoisotopic mass443.257263 Da
  • ChemSpider ID1463463

More details:

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

2-Quinolinecarboxamide, N-[1-[[(2,6-dimethylphenyl)amino]carbonyl]cyclopentyl]-N-(2-methylpropyl)- [ACD/Index Name]
N-{1-[(2,6-Dimethylphenyl)carbamoyl]cyclopentyl}-N-isobutyl-2-chinolincarboxamid [German] [ACD/IUPAC Name]
N-{1-[(2,6-Diméthylphényl)carbamoyl]cyclopentyl}-N-isobutyl-2-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-{1-[(2,6-Dimethylphenyl)carbamoyl]cyclopentyl}-N-isobutyl-2-quinolinecarboxamide [ACD/IUPAC Name]
N-{1-[(2,6-Dimethylphenyl)carbamoyl]cyclopentyl}-N-isobutylquinoline-2-carboxamide
N-{1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl}-N-(2-methylpropyl)quinoline-2-carboxamide
Quinoline-2-carboxylic acid [1-(2,6-dimethyl-phenylcarbamoyl)-cyclopentyl]-isobutyl-amide

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

ZINC02275120 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.3±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2980.55
ACD/KOC (pH 5.5): 10676.10
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2982.53
ACD/KOC (pH 7.4): 10683.20
Polar Surface Area: 62 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 376.8±5.0 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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.28E-012 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):  0.1071
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.450E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8821
   Biowin2 (Non-Linear Model)     :   0.8210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7486  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0513
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0154
 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):  8.37E-010 Pa (6.28E-012 mm Hg)
  Log Koa (Koawin est  ): 17.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+003 
       Octanol/air (Koa) model:  3.38E+004 
   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 =  59.4796 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.158 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    :  1.984E+005
      Log Koc:  5.298 

 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 = 3.072 (BCF = 1182)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.746E+010  hours   (3.644E+009 days)
    Half-Life from Model Lake : 9.541E+011  hours   (3.975E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00484         4.32         1000       
   Water     3.29            4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  12.8            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

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