ChemSpider 2D Image | (2S,3R)-2-Allyl-N~1~-hydroxy-3-isobutyl-N~4~-[(2S)-1-(methylamino)-1-oxo-3-phenyl-2-propanyl]succinamide | C21H31N3O4

(2S,3R)-2-Allyl-N1-hydroxy-3-isobutyl-N4-[(2S)-1-(methylamino)-1-oxo-3-phenyl-2-propanyl]succinamide

  • Molecular FormulaC21H31N3O4
  • Average mass389.488 Da
  • Monoisotopic mass389.231445 Da
  • ChemSpider ID8084041

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3S)-N4-hydroxy-N1-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-(prop-2-en-1-yl)butanediamide
(2S,3R)-2-Allyl-N1-hydroxy-3-isobutyl-N4-[(2S)-1-(methylamino)-1-oxo-3-phenyl-2-propanyl]succinamid [German] [ACD/IUPAC Name]
(2S,3R)-2-Allyl-N1-hydroxy-3-isobutyl-N4-[(2S)-1-(methylamino)-1-oxo-3-phenyl-2-propanyl]succinamide [ACD/IUPAC Name]
(2S,3R)-2-Allyl-N1-hydroxy-3-isobutyl-N4-[(2S)-1-(méthylamino)-1-oxo-3-phényl-2-propanyl]succinamide [French] [ACD/IUPAC Name]
Butanediamide, N4-hydroxy-N1-[(1S)-2-(methylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-(2-methylpropyl)-3-(2-propen-1-yl)-, (2R,3S)- [ACD/Index Name]
(2R,3S)-2-Allyl-N*1*-hydroxy-3-isobutyl-N*4*-((S)-1-methylcarbamoyl-2-phenyl-ethyl)-succinamide
bb-1101
CHEMBL432079
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL432079/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.532
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.37
ACD/KOC (pH 5.5): 210.61
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.21
ACD/KOC (pH 7.4): 207.96
Polar Surface Area: 108 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 348.8±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-019  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  62.68
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.198E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -17.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1652
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1772  (months      )
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2920
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7511
 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):  9.72E-014 Pa (7.29E-016 mm Hg)
  Log Koa (Koawin est  ): 19.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+007 
       Octanol/air (Koa) model:  1.11E+007 
   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 =  83.9859 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  6.942E+005
      Log Koc:  5.841 

 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 = 0.881 (BCF = 7.609)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.904E+016  hours   (7.932E+014 days)
    Half-Life from Model Lake : 2.077E+017  hours   (8.653E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00111         2.7          1000       
   Water     22.2            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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