ChemSpider 2D Image | (2xi)-1,2-Anhydro-4,5-dideoxy-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-C-methyl-D-glycero-pentitol | C20H36O3


  • Molecular FormulaC20H36O3
  • Average mass324.498 Da
  • Monoisotopic mass324.266449 Da
  • ChemSpider ID7994443
  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2ξ)-1,2-Anhydro-4,5-dideoxy-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-C-methyl-D-glycero-pentitol [ACD/IUPAC Name]
(2ξ)-1,2-Anhydro-4,5-didésoxy-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tétraméthyldécahydro-1-naphtalényl]-3-C-méthyl-D-glycéro-pentitol [French] [ACD/IUPAC Name]
(2ξ)-1,2-Anhydro-4,5-didesoxy-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalinyl]-3-C-methyl-D-glycero-pentitol [German] [ACD/IUPAC Name]
D-glycero-Pentitol, 1,2-anhydro-5-[(1R,2R,4aS,8aS)-decahydro-2-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-4,5-dideoxy-3-C-methyl-, (2ξ)- [ACD/Index Name]
14162-41-5 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 424.7±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±6.0 kJ/mol
    Flash Point: 210.6±19.0 °C
    Index of Refraction: 1.509
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 792.38
    ACD/KOC (pH 5.5): 4136.74
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 792.38
    ACD/KOC (pH 7.4): 4136.74
    Polar Surface Area: 53 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 311.1±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) =  5.55
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  387.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  148.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
        Subcooled liquid VP: 1.83E-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):  0.1612
           log Kow used: 5.55 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  47.549 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.12E-009  atm-m3/mole
       Group Method:   1.81E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.675E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.55  (KowWin est)
      Log Kaw used:  -6.679  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.229
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4900
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6249  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7561  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2752
       Biowin6 (MITI Non-Linear Model):   0.0334
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7057
     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):  2.44E-005 Pa (1.83E-007 mm Hg)
      Log Koa (Koawin est  ): 12.229
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.123 
           Octanol/air (Koa) model:  0.416 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.816 
           Mackay model           :  0.908 
           Octanol/air (Koa) model:  0.971 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.6213 E-12 cm3/molecule-sec
          Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.818 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.862 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  79.17
          Log Koc:  1.899 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Ka (acid-catalyzed) at 25 deg C :  2.361E-002  L/mol-sec
      Ka Half-Life at pH 7:       9.303  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.571 (BCF = 3728)
           log Kow used: 5.55 (estimated)
     Volatilization from Water:
        Henry LC:  5.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.06E+005  hours   (8583 days)
        Half-Life from Model Lake : 2.247E+006  hours   (9.364E+004 days)
     Removal In Wastewater Treatment:
        Total removal:              88.88  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.13  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       0.0178          7.63         1000       
       Water     2.18            4.32e+003    1000       
       Soil      64.8            8.64e+003    1000       
       Sediment  33              3.89e+004    0          
         Persistence Time: 9.29e+003 hr

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