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

4,5-Anhydro-1,2-dideoxy-1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-C-methyl-D-threo-pentitol

  • Molecular FormulaC20H36O3
  • Average mass324.498 Da
  • Monoisotopic mass324.266449 Da
  • ChemSpider ID8624366

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

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

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

ZINC04043431 [DBID]

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:
       Epoxides

 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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