ChemSpider 2D Image | IK-862 | C25H27N3O4

IK-862

  • Molecular FormulaC25H27N3O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290501

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-N-Hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methyl-4-chinolinyl)methoxy]phenyl}-2-oxo-1-pyrrolidinyl]propanamid [German] [ACD/IUPAC Name]
(2R)-N-Hydroxy-2-[(3S)-3-méthyl-3-{4-[(2-méthyl-4-quinoléinyl)méthoxy]phényl}-2-oxo-1-pyrrolidinyl]propanamide [French] [ACD/IUPAC Name]
(2R)-N-Hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methyl-4-quinolinyl)methoxy]phenyl}-2-oxo-1-pyrrolidinyl]propanamide [ACD/IUPAC Name]
1-Pyrrolidineacetamide, N-hydroxy-α,3-dimethyl-3-[4-[(2-methyl-4-quinolinyl)methoxy]phenyl]-2-oxo-, (αR,3S)- [ACD/Index Name]
IK-862
(2R)-N-hydroxy-2-[(3S)-3-methyl-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]propanamide
(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide
478911-60-3 [RN]
9298132 [Beilstein]
Compound 32
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

541 [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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-019  (Modified Grain method)
    Subcooled liquid VP: 2.7E-016 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):  2.075
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.433E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -17.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7540
   Biowin2 (Non-Linear Model)     :   0.6562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8419  (months      )
   Biowin4 (Primary Survey Model) :   3.2829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1387
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6910
 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):  3.6E-014 Pa (2.7E-016 mm Hg)
  Log Koa (Koawin est  ): 21.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+007 
       Octanol/air (Koa) model:  6.1E+008 
   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 = 101.1452 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.269 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    :  1.821E+006
      Log Koc:  6.260 

 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 = 1.969 (BCF = 93.07)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.189E+016  hours   (1.745E+015 days)
    Half-Life from Model Lake :  4.57E+017  hours   (1.904E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00103         2.54         1000       
   Water     9.33            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.745           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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