ChemSpider 2D Image | (3S,5R,8S,9R)-8-Methyl-1,3,5,9,11-undecanepentol | C12H26O5

(3S,5R,8S,9R)-8-Methyl-1,3,5,9,11-undecanepentol

  • Molecular FormulaC12H26O5
  • Average mass250.332 Da
  • Monoisotopic mass250.178024 Da
  • ChemSpider ID8259000

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,5R,8S,9R)-8-Methyl-1,3,5,9,11-undecanepentol [ACD/IUPAC Name]
(3S,5R,8S,9R)-8-Méthyl-1,3,5,9,11-undécanepentol [French] [ACD/IUPAC Name]
(3S,5R,8S,9R)-8-Methyl-1,3,5,9,11-undecanpentol [German] [ACD/IUPAC Name]
1,3,5,9,11-Undecanepentol, 8-methyl-, (3S,5R,8S,9R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.4±6.0 kJ/mol
Flash Point: 232.9±21.9 °C
Index of Refraction: 1.516
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -2.05
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.62
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.62
Polar Surface Area: 101 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 215.7±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-010  (Modified Grain method)
    Subcooled liquid VP: 7.81E-009 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):  1.609e+005
       log Kow used: -0.98 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   1.47E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.943E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4220
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4458  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1338  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9167
   Biowin6 (MITI Non-Linear Model):   0.9501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9389
 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):  1.04E-006 Pa (7.81E-009 mm Hg)
  Log Koa (Koawin est  ): 7.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88 
       Octanol/air (Koa) model:  5.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.000461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7271 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.51
      Log Koc:  1.842 

 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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.499E+006  hours   (3.541E+005 days)
    Half-Life from Model Lake : 9.271E+007  hours   (3.863E+006 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       0.292           5.16         1000       
   Water     37              208          1000       
   Soil      62.6            416          1000       
   Sediment  0.0641          1.87e+003    0          
     Persistence Time: 326 hr

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