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Search term: MF = 'C_{24}H_{39}NO_{7}'
ChemSpider 2D Image | (1S,2R,4S,5S,6R,7S)-7-{2-[(Ethoxycarbonyl)amino]ethyl}-5-hydroxy-1,4,6,10-tetramethyl-11-oxo-4-vinylbicyclo[5.3.1]undec-2-yl glycolate | C24H39NO7

(1S,2R,4S,5S,6R,7S)-7-{2-[(Ethoxycarbonyl)amino]ethyl}-5-hydroxy-1,4,6,10-tetramethyl-11-oxo-4-vinylbicyclo[5.3.1]undec-2-yl glycolate

  • Molecular FormulaC24H39NO7
  • Average mass453.569 Da
  • Monoisotopic mass453.272644 Da
  • ChemSpider ID17269293

  • 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-{2-[(Ethoxycarbonyl)amino]ethyl}-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-{2-[(Ethoxycarbonyl)amino]ethyl}-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)-4-ethenyl-7-[2-[(ethoxycarbonyl)amino]ethyl]-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-{2-[(éthoxycarbonyl)amino]éthyl}-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-ethoxycarbonylamino-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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 559.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.7±6.0 kJ/mol
Flash Point: 292.0±30.1 °C
Index of Refraction: 1.526
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.63
ACD/KOC (pH 5.5): 964.48
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.63
ACD/KOC (pH 7.4): 964.47
Polar Surface Area: 122 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 388.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-014  (Modified Grain method)
    Subcooled liquid VP: 8.15E-012 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):  1.128
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.074E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -12.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5578
   Biowin2 (Non-Linear Model)     :   0.1506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9514  (months      )
   Biowin4 (Primary Survey Model) :   3.3923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6331
   Biowin6 (MITI Non-Linear Model):   0.1719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8378
 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):  1.09E-009 Pa (8.15E-012 mm Hg)
  Log Koa (Koawin est  ): 15.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E+003 
       Octanol/air (Koa) model:  1.8E+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 = 100.1540 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 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    :  65.12
      Log Koc:  1.814 

 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:     109.333  days   
  Kb Half-Life at pH 7:       2.993  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.094 (BCF = 124.1)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.781E+010  hours   (3.659E+009 days)
    Half-Life from Model Lake : 9.579E+011  hours   (3.991E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00931         2.52         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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