ChemSpider 2D Image | BMS-561392 | C27H32N4O4


  • Molecular FormulaC27H32N4O4
  • Average mass476.567 Da
  • Monoisotopic mass476.242371 Da
  • ChemSpider ID8023551
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-[(3R)-3-Amino-3-{4-[(2-methyl-4-chinolinyl)methoxy]phenyl}-2-oxo-1-pyrrolidinyl]-N-hydroxy-4-methylpentanamid [German] [ACD/IUPAC Name]
(2R)-2-[(3R)-3-Amino-3-{4-[(2-méthyl-4-quinoléinyl)méthoxy]phényl}-2-oxo-1-pyrrolidinyl]-N-hydroxy-4-méthylpentanamide [French] [ACD/IUPAC Name]
(2R)-2-[(3R)-3-Amino-3-{4-[(2-methyl-4-quinolinyl)methoxy]phenyl}-2-oxo-1-pyrrolidinyl]-N-hydroxy-4-methylpentanamide [ACD/IUPAC Name]
1-Pyrrolidineacetamide, 3-amino-N-hydroxy-α-(2-methylpropyl)-3-[4-[(2-methyl-4-quinolinyl)methoxy]phenyl]-2-oxo-, (αR,3R)- [ACD/Index Name]
611227-74-8 [RN]
(2R)-2-[(3R)-3-amino-2-keto-3-[4-[(2-methyl-4-quinolyl)methoxy]phenyl]pyrrolidin-1-yl]-4-methyl-pentanehydroxamic acid
(2R)-2-[(3R)-3-amino-3-[4-[(2-methyl-4-quinolyl)methoxy]phenyl]-2-oxo-1-pyrrolidinyl]-4-methylpentanehydroxamic acid
(2R)-2-[(3R)-3-amino-3-[4-[(2-methyl-4-quinolyl)methoxy]phenyl]-2-oxo-pyrrolidin-1-yl]-4-methyl-pentanehydroxamic acid

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

2X066A8676 [DBID]
UNII:2X066A8676 [DBID]
UNII-2X066A8676 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 134.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 6.55
ACD/KOC (pH 7.4): 97.92
Polar Surface Area: 118 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 380.2±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-021  (Modified Grain method)
    Subcooled liquid VP: 8.09E-018 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):  1.525
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2399 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -20.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8873
   Biowin2 (Non-Linear Model)     :   0.7585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7711  (months      )
   Biowin4 (Primary Survey Model) :   3.2640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2348
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6536
 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):  1.08E-015 Pa (8.09E-018 mm Hg)
  Log Koa (Koawin est  ): 23.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+009 
       Octanol/air (Koa) model:  1.14E+011 
   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 = 129.6576 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 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    :  7.539E+006
      Log Koc:  6.877 

 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 = 1.844 (BCF = 69.8)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+019  hours   (5.072E+017 days)
    Half-Life from Model Lake : 1.328E+020  hours   (5.533E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000147        1.98         1000       
   Water     9.65            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr


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