ChemSpider 2D Image | N~2~-{(1R,2S)-1-[(3S,5S)-3,5-Dimethoxy-2-methyl-6-oxo-1-cyclohexen-1-yl]-1-hydroxy-2-propanyl}-L-glutamine | C17H28N2O7

N2-{(1R,2S)-1-[(3S,5S)-3,5-Dimethoxy-2-methyl-6-oxo-1-cyclohexen-1-yl]-1-hydroxy-2-propanyl}-L-glutamine

  • Molecular FormulaC17H28N2O7
  • Average mass372.413 Da
  • Monoisotopic mass372.189636 Da
  • ChemSpider ID4591004

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

L-Glutamine, N2-[(1S,2R)-2-[(3S,5S)-3,5-dimethoxy-2-methyl-6-oxo-1-cyclohexen-1-yl]-2-hydroxy-1-methylethyl]- [ACD/Index Name]
N2-{(1R,2S)-1-[(3S,5S)-3,5-Dimethoxy-2-methyl-6-oxo-1-cyclohexen-1-yl]-1-hydroxy-2-propanyl}-L-glutamin [German] [ACD/IUPAC Name]
N2-{(1R,2S)-1-[(3S,5S)-3,5-Dimethoxy-2-methyl-6-oxo-1-cyclohexen-1-yl]-1-hydroxy-2-propanyl}-L-glutamine [ACD/IUPAC Name]
N2-{(1R,2S)-1-[(3S,5S)-3,5-Diméthoxy-2-méthyl-6-oxo-1-cyclohexén-1-yl]-1-hydroxy-2-propanyl}-L-glutamine [French] [ACD/IUPAC Name]
(2S)-4-CARBAMOYL-2-{[(1R,2S)-1-[(3S,5S)-3,5-DIMETHOXY-2-METHYL-6-OXOCYCLOHEX-1-EN-1-YL]-1-HYDROXYPROPAN-2-YL]AMINO}BUTANOIC ACID
129421-88-1 [RN]
Lascivol
L-Glutamine, N-(2-(3,5-dimethoxy-2-methyl-6-oxo-1-cyclohexen-1-yl)-2-hydroxy-1-methylethyl)-, (3S-(1(1R*,2S*),3α,5β))-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.5±6.0 kJ/mol
Flash Point: 354.4±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 295.0±5.0 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) =  -3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-017  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  1439
       log Kow used: -3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8081e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.883E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.38  (KowWin est)
  Log Kaw used:  -23.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4778
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8312  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0325  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2202
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9463
 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):  1.64E-011 Pa (1.23E-013 mm Hg)
  Log Koa (Koawin est  ): 20.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+005 
       Octanol/air (Koa) model:  7.59E+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 = 249.1047 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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]:
    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: -3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.424E+022  hours   (1.427E+021 days)
    Half-Life from Model Lake : 3.735E+023  hours   (1.556E+022 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       1.47e-011       0.368        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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