ChemSpider 2D Image | 2-Methyl-2-propanyl (2R,4S,5R,6S,8R)-5,9-dihydroxy-4,6-dimethoxy-2,8-dimethylnonanoate | C17H34O6

2-Methyl-2-propanyl (2R,4S,5R,6S,8R)-5,9-dihydroxy-4,6-dimethoxy-2,8-dimethylnonanoate

  • Molecular FormulaC17H34O6
  • Average mass334.448 Da
  • Monoisotopic mass334.235535 Da
  • ChemSpider ID9934136

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,4S,5R,6S,8R)-5,9-Dihydroxy-4,6-diméthoxy-2,8-diméthylnonanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2R,4S,5R,6S,8R)-5,9-dihydroxy-4,6-dimethoxy-2,8-dimethylnonanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2R,4S,5R,6S,8R)-5,9-dihydroxy-4,6-dimethoxy-2,8-dimethylnonanoat [German] [ACD/IUPAC Name]
L-glycero-L-talo-Nononic acid, 2,3,7,8-tetradeoxy-2,8-dimethyl-4,6-di-O-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±6.0 kJ/mol
Flash Point: 142.3±22.2 °C
Index of Refraction: 1.464
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.45
ACD/KOC (pH 5.5): 352.99
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.45
ACD/KOC (pH 7.4): 352.99
Polar Surface Area: 85 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 322.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  254.1
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0497e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-013  atm-m3/mole
   Group Method:   2.13E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.256E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -10.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2013
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3515
   Biowin6 (MITI Non-Linear Model):   0.1729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8836
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 12.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3772 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (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]:
  Total Kb for pH > 8 at 25 deg C :  5.542E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.963  years  
  Kb Half-Life at pH 7:      39.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.635 (BCF = 4.313)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+009  hours   (4.633E+007 days)
    Half-Life from Model Lake : 1.213E+010  hours   (5.054E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       5.7e-005        4.32         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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