ChemSpider 2D Image | (2R,3R)-3-({(2S)-1-[(5-Hydroxypentyl)amino]-4-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylic acid | C15H26N2O6

(2R,3R)-3-({(2S)-1-[(5-Hydroxypentyl)amino]-4-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylic acid

  • Molecular FormulaC15H26N2O6
  • Average mass330.377 Da
  • Monoisotopic mass330.179077 Da
  • ChemSpider ID8149491

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3R)-3-({(2S)-1-[(5-Hydroxypentyl)amino]-4-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxirancarbonsäure [German] [ACD/IUPAC Name]
(2R,3R)-3-({(2S)-1-[(5-Hydroxypentyl)amino]-4-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylic acid [ACD/IUPAC Name]
2-Oxiranecarboxylic acid, 3-[[[(1S)-1-[[(5-hydroxypentyl)amino]carbonyl]-3-methylbutyl]amino]carbonyl]-, (2R,3R)- [ACD/Index Name]
Acide (2R,3R)-3-({(2S)-1-[(5-hydroxypentyl)amino]-4-méthyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 668.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±6.0 kJ/mol
Flash Point: 358.0±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 265.9±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-015  (Modified Grain method)
    Subcooled liquid VP: 5.21E-013 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):  2987
       log Kow used: 0.51 (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:
       Epoxides-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.620E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -17.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8946
   Biowin2 (Non-Linear Model)     :   0.8840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8765  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2872  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5471
   Biowin6 (MITI Non-Linear Model):   0.2590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4934
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.95E-011 Pa (5.21E-013 mm Hg)
  Log Koa (Koawin est  ): 18.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E+004 
       Octanol/air (Koa) model:  3.49E+005 
   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 =  40.0795 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.202 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.702E-009  L/mol-sec
  Ka Half-Life at pH 7: 1.290E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+016  hours   (7.975E+014 days)
    Half-Life from Model Lake : 2.088E+017  hours   (8.7E+015 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       3.73e-006       6.41         1000       
   Water     37.4            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

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