ChemSpider 2D Image | N~2~-{(2R,3S)-3-[Formyl(hydroxy)amino]-2-isobutyl-4-methylpentanoyl}-N-2-pyridinyl-L-isoleucinamide | C22H36N4O4

N2-{(2R,3S)-3-[Formyl(hydroxy)amino]-2-isobutyl-4-methylpentanoyl}-N-2-pyridinyl-L-isoleucinamide

  • Molecular FormulaC22H36N4O4
  • Average mass420.546 Da
  • Monoisotopic mass420.273651 Da
  • ChemSpider ID187610
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

212609-68-2 [RN]
N2-{(2R,3S)-3-[Formyl(hydroxy)amino]-2-isobutyl-4-methylpentanoyl}-N-2-pyridinyl-L-isoleucinamid [German] [ACD/IUPAC Name]
N2-{(2R,3S)-3-[Formyl(hydroxy)amino]-2-isobutyl-4-methylpentanoyl}-N-2-pyridinyl-L-isoleucinamide [ACD/IUPAC Name]
N2-{(2R,3S)-3-[Formyl(hydroxy)amino]-2-isobutyl-4-méthylpentanoyl}-N-2-pyridinyl-L-isoleucinamide [French] [ACD/IUPAC Name]
Pentanamide, 3-(formylhydroxyamino)-4-methyl-2-(2-methylpropyl)-N-[(1S,2S)-2-methyl-1-[(2-pyridinylamino)carbonyl]butyl]-, (2R,3S)- [ACD/Index Name]
(2R,3S)-3-(Formyl-hydroxyamino)-2-(2-methyl-1-propyl)-4-methylpentanoic acid, ((1S,2S)-2-methyl-1-(2-pyridylcarbamoyl)-1-butyl)amide
(2R,3S)-3-(formyl-hydroxy-amino)-2-isobutyl-4-methyl-N-[(1S,2S)-2-methyl-1-(2-pyridylcarbamoyl)butyl]pentanamide
(2R,3S)-3-(formyl-hydroxy-amino)-2-isobutyl-4-methyl-N-[(1S,2S)-2-methyl-1-(2-pyridylcarbamoyl)butyl]valeramide
(2R,3S)-3-(formyl-hydroxyamino)-2-isobutyl-4-methyl-N-[(1S,2S)-2-methyl-1-[oxo-(2-pyridylamino)methyl]butyl]pentanamide
(2R,3S)-3-(formyl-hydroxyamino)-4-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

54J77T5T74 [DBID]
GW-3333 [DBID]
UNII:54J77T5T74 [DBID]
UNII-54J77T5T74 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.538
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.30
ACD/KOC (pH 5.5): 780.53
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 70.80
ACD/KOC (pH 7.4): 714.91
Polar Surface Area: 112 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 373.6±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-018  (Modified Grain method)
    Subcooled liquid VP: 4.25E-015 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):  41.36
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.175E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -19.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8131
   Biowin2 (Non-Linear Model)     :   0.6860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9472  (months      )
   Biowin4 (Primary Survey Model) :   3.6331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4891
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4609
 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):  5.67E-013 Pa (4.25E-015 mm Hg)
  Log Koa (Koawin est  ): 21.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+006 
       Octanol/air (Koa) model:  2.82E+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 = 139.6539 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 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    :  1.91E+004
      Log Koc:  4.281 

 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 = 0.870 (BCF = 7.418)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.153E+017  hours   (2.147E+016 days)
    Half-Life from Model Lake : 5.622E+018  hours   (2.342E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       6.96e-006       1.84         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr




                    

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