ChemSpider 2D Image | 12-Hydroxydodecyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside | C22H38O7

12-Hydroxydodecyl 4,6-di-O-acetyl-2,3-dideoxy-α-D-erythro-hex-2-enopyranoside

  • Molecular FormulaC22H38O7
  • Average mass414.533 Da
  • Monoisotopic mass414.261749 Da
  • ChemSpider ID9103058
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

12-Hydroxydodecyl 4,6-di-O-acetyl-2,3-dideoxy-α-D-erythro-hex-2-enopyranoside [ACD/IUPAC Name]
12-Hydroxydodecyl-4,6-di-O-acetyl-2,3-didesoxy-α-D-erythro-hex-2-enopyranosid [German] [ACD/IUPAC Name]
4,6-Di-O-acétyl-2,3-didésoxy-α-D-érythro-hex-2-énopyranoside de 12-hydroxydodécyle [French] [ACD/IUPAC Name]
α-D-erythro-Hex-2-enopyranoside, 12-hydroxydodecyl 2,3-dideoxy-, diacetate [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.2±6.0 kJ/mol
Flash Point: 164.3±23.6 °C
Index of Refraction: 1.490
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 445.17
ACD/KOC (pH 5.5): 2737.92
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 445.17
ACD/KOC (pH 7.4): 2737.92
Polar Surface Area: 91 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 381.7±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-010  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  1.926
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.052 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.390E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3626
   Biowin2 (Non-Linear Model)     :   0.3870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0234
   Biowin6 (MITI Non-Linear Model):   0.8222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9481
 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):  3.21E-007 Pa (2.41E-009 mm Hg)
  Log Koa (Koawin est  ): 15.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34 
       Octanol/air (Koa) model:  366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.0514 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.116 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.97
      Log Koc:  1.415 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.659  days   
  Kb Half-Life at pH 7:     226.589  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.565 (BCF = 36.72)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.183E+009  hours   (1.743E+008 days)
    Half-Life from Model Lake : 4.563E+010  hours   (1.901E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000787        0.851        1000       
   Water     10.7            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.42            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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