ChemSpider 2D Image | (1R,4R,4aS,8aS)-1-(Hydroxymethyl)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol | C15H26O3

(1R,4R,4aS,8aS)-1-(Hydroxymethyl)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol

  • Molecular FormulaC15H26O3
  • Average mass254.365 Da
  • Monoisotopic mass254.188202 Da
  • ChemSpider ID8190765
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,4R,4aS,8aS)-1-(Hydroxyméthyl)-2,5,5,8a-tétraméthyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphtalènediol [French] [ACD/IUPAC Name]
(1R,4R,4aS,8aS)-1-(Hydroxymethyl)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol [ACD/IUPAC Name]
(1R,4R,4aS,8aS)-1-(Hydroxymethyl)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalindiol [German] [ACD/IUPAC Name]
1,4-Naphthalenediol, 1,4,4a,5,6,7,8,8a-octahydro-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-, (1R,4R,4aS,8aS)- [ACD/Index Name]
178456-58-1 [RN]
6-Epi-Albrassitriol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 387.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.6±6.0 kJ/mol
Flash Point: 178.3±22.5 °C
Index of Refraction: 1.526
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.53
ACD/KOC (pH 5.5): 518.36
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.53
ACD/KOC (pH 7.4): 518.36
Polar Surface Area: 61 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 233.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-008  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  312.6
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13350 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -5.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3921
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6218
   Biowin6 (MITI Non-Linear Model):   0.3484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5480
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 7.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  2.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5810 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.84
      Log Koc:  1.939 

 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 = 0.972 (BCF = 9.382)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.432E+004  hours   (1013 days)
    Half-Life from Model Lake : 2.654E+005  hours   (1.106E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.0693          1.38         1000       
   Water     26.9            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 900 hr




                    

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