ChemSpider 2D Image | 2-Methyl-2-propanyl 1-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl}-L-prolinate | C17H30N2O5

2-Methyl-2-propanyl 1-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl}-L-prolinate

  • Molecular FormulaC17H30N2O5
  • Average mass342.431 Da
  • Monoisotopic mass342.215485 Da
  • ChemSpider ID427703

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{(2R)-2-[2-(Hydroxyamino)-2-oxoéthyl]hexanoyl}-L-prolinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 1-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl}-L-prolinate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl}-L-prolinat [German] [ACD/IUPAC Name]
L-Proline, 1-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-1-oxohexyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
Tert-butyl (2S)-1-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
VRC3375
VRC-3375

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

AIDS110793 [DBID]
AIDS-110793 [DBID]

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: 1.503
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.71
ACD/KOC (pH 5.5): 189.96
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.55
ACD/KOC (pH 7.4): 187.12
Polar Surface Area: 96 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 301.1±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-013  (Modified Grain method)
    Subcooled liquid VP: 6.88E-011 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):  140.9
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -12.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8933
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4516
   Biowin6 (MITI Non-Linear Model):   0.2054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9127
 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):  9.17E-009 Pa (6.88E-011 mm Hg)
  Log Koa (Koawin est  ): 14.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  327 
       Octanol/air (Koa) model:  61.9 
   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 =  44.6872 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.872 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    :  2478
      Log Koc:  3.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.253E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.123  years  
  Kb Half-Life at pH 7:     351.230  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.823 (BCF = 6.647)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+011  hours   (4.875E+009 days)
    Half-Life from Model Lake : 1.276E+012  hours   (5.318E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00166         5.75         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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