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Search term: FLJVCTAWIDPKTG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1R,4aR,6S,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol | C15H26O3

(1R,4aR,6S,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol

  • Molecular FormulaC15H26O3
  • Average mass254.365 Da
  • Monoisotopic mass254.188202 Da
  • ChemSpider ID9474774

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4aR,6S,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol
(2S,4aS,5R,8aR)-5,6-Bis(hydroxyméthyl)-1,1,4a-triméthyl-1,2,3,4,4a,5,8,8a-octahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(2S,4aS,5R,8aR)-5,6-Bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-2-naphthalenol [ACD/IUPAC Name]
(2S,4aS,5R,8aR)-5,6-Bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-2-naphthalinol [German] [ACD/IUPAC Name]
1,2-Naphthalenedimethanol, 1,4,4a,5,6,7,8,8a-octahydro-6-hydroxy-5,5,8a-trimethyl-, (1R,4aR,6S,8aS)- [ACD/Index Name]
101470-79-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 397.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.9±6.0 kJ/mol
Flash Point: 183.8±22.5 °C
Index of Refraction: 1.517
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.92
ACD/KOC (pH 5.5): 415.14
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.92
ACD/KOC (pH 7.4): 415.14
Polar Surface Area: 61 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 237.0±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-009  (Modified Grain method)
    Subcooled liquid VP: 7.09E-008 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):  290.3
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9090.3 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]:  4.992E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7348
   Biowin2 (Non-Linear Model)     :   0.3326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7768
   Biowin6 (MITI Non-Linear Model):   0.5646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0640
 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):  9.45E-006 Pa (7.09E-008 mm Hg)
  Log Koa (Koawin est  ): 8.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  2.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.00202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9043 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.1
      Log Koc:  2.038 

 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 = 1.001 (BCF = 10.03)
       log Kow used: 2.21 (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:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0269          0.496        1000       
   Water     26.8            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 882 hr

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