ChemSpider 2D Image | (1S,2R,4S,5S,6R,7S)-7-[3-(Diethylamino)-3-oxopropyl]-5-hydroxy-1,4,6,10-tetramethyl-11-oxo-4-vinylbicyclo[5.3.1]undec-2-yl glycolate | C26H43NO6

(1S,2R,4S,5S,6R,7S)-7-[3-(Diethylamino)-3-oxopropyl]-5-hydroxy-1,4,6,10-tetramethyl-11-oxo-4-vinylbicyclo[5.3.1]undec-2-yl glycolate

  • Molecular FormulaC26H43NO6
  • Average mass465.623 Da
  • Monoisotopic mass465.309052 Da
  • ChemSpider ID17269287
  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,2R,4S,5S,6R,7S)-7-[3-(Diethylamino)-3-oxopropyl]-5-hydroxy-1,4,6,10-tetramethyl-11-oxo-4-vinylbicyclo[5.3.1]undec-2-yl glycolate [ACD/IUPAC Name]
(1S,2R,4S,5S,6R,7S)-7-[3-(Diethylamino)-3-oxopropyl]-5-hydroxy-1,4,6,10-tetramethyl-11-oxo-4-vinylbicyclo[5.3.1]undec-2-ylglycolat [German] [ACD/IUPAC Name]
Acetic acid, 2-hydroxy-, (1S,2R,4S,5S,6R,7S)-7-[3-(diethylamino)-3-oxopropyl]-4-ethenyl-5-hydroxy-1,4,6,10-tetramethyl-11-oxobicyclo[5.3.1]undec-2-yl ester [ACD/Index Name]
Glycolate de (1S,2R,4S,5S,6R,7S)-7-[3-(diéthylamino)-3-oxopropyl]-5-hydroxy-1,4,6,10-tétraméthyl-11-oxo-4-vinylbicyclo[5.3.1]undéc-2-yle [French] [ACD/IUPAC Name]
hydroxy-acetic acid (1S,2R,4S,5S,6R,7S)-7-(2-diethylcarbamoyl-ethyl)-5-hydroxy-1,4,6,10-tetramethyl-11-oxo-4-vinyl-bicyclo[5.3.1]undec-2-yl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 565.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 296.0±30.1 °C
Index of Refraction: 1.527
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.47
ACD/KOC (pH 5.5): 989.92
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 107.47
ACD/KOC (pH 7.4): 989.92
Polar Surface Area: 104 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 413.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-016  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.8566
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.373E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.4453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9173  (months      )
   Biowin4 (Primary Survey Model) :   3.3867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8172
   Biowin6 (MITI Non-Linear Model):   0.2680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4593
 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):  3.11E-011 Pa (2.33E-013 mm Hg)
  Log Koa (Koawin est  ): 16.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+004 
       Octanol/air (Koa) model:  2.45E+003 
   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 = 117.7681 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  138.6
      Log Koc:  2.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.337E-002  L/mol-sec
  Kb Half-Life at pH 8:     109.341  days   
  Kb Half-Life at pH 7:       2.994  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.132 (BCF = 135.7)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+011  hours   (4.499E+009 days)
    Half-Life from Model Lake : 1.178E+012  hours   (4.908E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0465          2.15         1000       
   Water     12.8            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  1.74            1.3e+004     0          
     Persistence Time: 1.81e+003 hr


Click to predict properties on the Chemicalize site