ChemSpider 2D Image | (2R)-N~4~-Hydroxy-N~1~-{(2S)-1-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}-2-pentylsuccinamide | C19H35N3O5

(2R)-N4-Hydroxy-N1-{(2S)-1-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}-2-pentylsuccinamide

  • Molecular FormulaC19H35N3O5
  • Average mass385.498 Da
  • Monoisotopic mass385.257660 Da
  • ChemSpider ID391756
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R)-N4-Hydroxy-N1-{(2S)-1-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}-2-pentylsuccinamid [German] [ACD/IUPAC Name]
(2R)-N4-Hydroxy-N1-{(2S)-1-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}-2-pentylsuccinamide [ACD/IUPAC Name]
(2R)-N4-Hydroxy-N1-{(2S)-1-[(2S)-2-(hydroxyméthyl)-1-pyrrolidinyl]-3-méthyl-1-oxo-2-butanyl}-2-pentylsuccinamide [French] [ACD/IUPAC Name]
(2R)-N4-Hydroxy-N1-{(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-pentylsuccinamide
Butanediamide, N4-hydroxy-N1-[(1S)-1-[[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-2-pentyl-, (2R)- [ACD/Index Name]
(-)-actinonin
(2R)-2-[(dihydroxycarbonimidoyl)methyl]-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]heptanimidic acid
(2R)-N4-Hydroxy-N1-[(1S)-1-[[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-2-pentyl-butanediamide
(2R)-N-hydroxy-N'-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
(R)-N4-Hydroxy-N1-((S)-1-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)-2-pentylsuccinamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A6671_SIGMA [DBID]
AIDS110792 [DBID]
AIDS-110792 [DBID]
C12056 [DBID]
DivK1c_001024 [DBID]
EU-0100010 [DBID]
KBio1_001024 [DBID]
KBio3_001599 [DBID]
KBioGR_002305 [DBID]
NINDS_001024 [DBID]
More...

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: 1.513
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 85.36
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 83.93
Polar Surface Area: 119 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 338.2±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-018  (Modified Grain method)
    Subcooled liquid VP: 8.99E-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):  1180
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9317e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.545E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -20.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2515
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6971  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1970
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3855
 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):  1.2E-013 Pa (8.99E-016 mm Hg)
  Log Koa (Koawin est  ): 21.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+007 
       Octanol/air (Koa) model:  2.79E+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 =  76.2579 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.683 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    :  8732
      Log Koc:  3.941 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+019  hours   (5.729E+017 days)
    Half-Life from Model Lake :   1.5E+020  hours   (6.25E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.27e-006       3.37         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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