ChemSpider 2D Image | N-Cyclohexyl-2-[(2R)-6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl]acetamide | C18H25N3O2

N-Cyclohexyl-2-[(2R)-6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl]acetamide

  • Molecular FormulaC18H25N3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5297076

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Quinoxalineacetamide, N-cyclohexyl-1,2,3,4-tetrahydro-6,7-dimethyl-3-oxo-, (2R)- [ACD/Index Name]
N-Cyclohexyl-2-[(2R)-6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-[(2R)-6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-[(2R)-6,7-diméthyl-3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl]acétamide [French] [ACD/IUPAC Name]

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

ZINC00065849 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.1E-010 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):  42.16
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8933
   Biowin2 (Non-Linear Model)     :   0.9593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1091  (months      )
   Biowin4 (Primary Survey Model) :   3.5581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1416
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0071
 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):  8.13E-008 Pa (6.1E-010 mm Hg)
  Log Koa (Koawin est  ): 14.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.9 
       Octanol/air (Koa) model:  73.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7891 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1380
      Log Koc:  3.140 

 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 = 1.440 (BCF = 27.56)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.109E+010  hours   (8.788E+008 days)
    Half-Life from Model Lake : 2.301E+011  hours   (9.587E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.000612        1.69         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.183           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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