ChemSpider 2D Image | (4R)-4-[(2R,3S,6R,8S,9R)-8-(3-Acetoxybutyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]pentanoic acid | C22H38O6

(4R)-4-[(2R,3S,6R,8S,9R)-8-(3-Acetoxybutyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]pentanoic acid

  • Molecular FormulaC22H38O6
  • Average mass398.534 Da
  • Monoisotopic mass398.266846 Da
  • ChemSpider ID8651418

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(4R)-4-[(2R,3S,6R,8S,9R)-8-(3-Acetoxybutyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]pentanoic acid [ACD/IUPAC Name]
(4R)-4-[(2R,3S,6R,8S,9R)-8-(3-Acetoxybutyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]pentansäure [German] [ACD/IUPAC Name]
1,7-Dioxaspiro[5.5]undecane-2-butanoic acid, 8-[3-(acetyloxy)butyl]-γ,3,9-trimethyl-, (γR,2R,3S,6R,8S,9R)- [ACD/Index Name]
Acide (4R)-4-[(2R,3S,6R,8S,9R)-8-(3-acétoxybutyl)-3,9-diméthyl-1,7-dioxaspiro[5.5]undéc-2-yl]pentanoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.2±6.0 kJ/mol
Flash Point: 164.9±15.3 °C
Index of Refraction: 1.495
Molar Refractivity: 106.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 124.57
ACD/KOC (pH 5.5): 626.74
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 9.93
Polar Surface Area: 82 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 365.8±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-007 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):  0.02735
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.398E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0740
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3490
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6019
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 16.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  7.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6302 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102
      Log Koc:  2.008 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.73E+008  hours   (2.387E+007 days)
    Half-Life from Model Lake :  6.25E+009  hours   (2.604E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       4.36e-005       3.91         1000       
   Water     2.35            900          1000       
   Soil      44              1.8e+003     1000       
   Sediment  53.6            8.1e+003     0          
     Persistence Time: 3.74e+003 hr

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