ChemSpider 2D Image | (2S,3R)-N~4~-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxo-2-butanyl]-N~1~,2-dihydroxy-3-isobutylsuccinamide | C15H29N3O5

(2S,3R)-N4-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxo-2-butanyl]-N1,2-dihydroxy-3-isobutylsuccinamide

  • Molecular FormulaC15H29N3O5
  • Average mass331.408 Da
  • Monoisotopic mass331.210724 Da
  • ChemSpider ID106358
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,3R)-N4-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxo-2-butanyl]-N1,2-dihydroxy-3-isobutylsuccinamid [German] [ACD/IUPAC Name]
(2S,3R)-N4-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxo-2-butanyl]-N1,2-dihydroxy-3-isobutylsuccinamide [ACD/IUPAC Name]
(2S,3R)-N4-[(2S)-3,3-Diméthyl-1-(méthylamino)-1-oxo-2-butanyl]-N1,2-dihydroxy-3-isobutylsuccinamide [French] [ACD/IUPAC Name]
(2S,3R)-N4-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N1,2-dihydroxy-3-(2-methylpropyl)butanediamide
(2S,3R)-N4-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N1,2-dihydroxy-3-isobutylsuccinamide
(2S,3R)-N4-((1S)-2,2-Dimethyl-1-((methylamino)carbonyl)propyl)-N1,2-dihydroxy-3-(2-methylpropyl)butanediamide
154039-60-8 [RN]
Butanediamide, N4-[(1S)-2,2-dimethyl-1-[(methylamino)carbonyl]propyl]-N1,2-dihydroxy-3-(2-methylpropyl)-, (2S,3R)- [ACD/Index Name]
(2R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-keto-ethyl]-4-methyl-valeramide
(2R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BB 2516 [DBID]
BB-2516 [DBID]
D03795 [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: 1.499
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.22
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.09
Polar Surface Area: 128 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 290.5±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-017  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  3370
       log Kow used: -1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.743E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9849
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0574
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6160
 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):  1.3E-012 Pa (9.72E-015 mm Hg)
  Log Koa (Koawin est  ): 16.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+006 
       Octanol/air (Koa) model:  3.11E+003 
   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 =  59.0785 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.173 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    :  616.1
      Log Koc:  2.790 

 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: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.789E+015  hours   (2.829E+014 days)
    Half-Life from Model Lake : 7.406E+016  hours   (3.086E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000374        4.34         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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