ChemSpider 2D Image | 1-[(2R)-2-{(1S,2S)-8-[(3R,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]-1,2-dihydroxyoctyl}-1-piperidinyl]ethanone | C20H38N2O6

1-[(2R)-2-{(1S,2S)-8-[(3R,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]-1,2-dihydroxyoctyl}-1-piperidinyl]ethanone

  • Molecular FormulaC20H38N2O6
  • Average mass402.526 Da
  • Monoisotopic mass402.272980 Da
  • ChemSpider ID135889

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

1-[(2R)-2-{(1S,2S)-8-[(3R,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]-1,2-dihydroxyoctyl}-1-piperidinyl]ethanon [German] [ACD/IUPAC Name]
1-[(2R)-2-{(1S,2S)-8-[(3R,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]-1,2-dihydroxyoctyl}-1-piperidinyl]ethanone [ACD/IUPAC Name]
1-[(2R)-2-{(1S,2S)-8-[(3R,4R,5R)-3,4-Dihydroxy-5-(hydroxyméthyl)-2-pyrrolidinyl]-1,2-dihydroxyoctyl}-1-pipéridinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(2R)-2-[(1S,2S)-8-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]-1,2-dihydroxyoctyl]-1-piperidinyl]- [ACD/Index Name]
215117-10-5 [RN]
2-Piperidineethanol, 1-acetyl-α-(6-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl)hexyl)-β-hydroxy-, (αS,βS,2R)-
2-PIPERIDINEETHANOL,1-ACETYL-A-(6-((2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-2-PYRROLIDINYL)HEXYL)-SS- HYDROXY-,(AS,βS,2R)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 658.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±6.0 kJ/mol
Flash Point: 351.9±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -3.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 332.1±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-017  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  1202
       log Kow used: -1.08 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.640E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -18.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7135
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0797  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8663
   Biowin6 (MITI Non-Linear Model):   0.4139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5972
 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):  6.79E-013 Pa (5.09E-015 mm Hg)
  Log Koa (Koawin est  ): 17.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E+006 
       Octanol/air (Koa) model:  4.62E+004 
   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 = 180.9167 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 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    :  2408
      Log Koc:  3.382 

 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: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+017  hours   (4.532E+015 days)
    Half-Life from Model Lake : 1.187E+018  hours   (4.944E+016 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       8.01e-005       1.42         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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