ChemSpider 2D Image | Lagochilin | C20H36O5

Lagochilin

  • Molecular FormulaC20H36O5
  • Average mass356.497 Da
  • Monoisotopic mass356.256287 Da
  • ChemSpider ID5417062
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2R,2'R,4a'S,5S,5'R,6'S,8a'S)-5-(2-Hydroxyethyl)-5,5'-bis(hydroxymethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-ol [German] [ACD/IUPAC Name]
(2R,2'R,4a'S,5S,5'R,6'S,8a'S)-5-(2-Hydroxyethyl)-5,5'-bis(hydroxymethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-ol [ACD/IUPAC Name]
(2R,2'R,4a'S,5S,5'R,6'S,8a'S)-5-(2-Hydroxyéthyl)-5,5'-bis(hydroxyméthyl)-2',5',8a'-triméthyldécahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-ol [French] [ACD/IUPAC Name]
23554-81-6 [RN]
Lagochilin [Wiki]
Spiro[furan-2(3H),1'(2'H)-naphthalene]-5,5'-dimethanol, decahydro-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8'a-trimethyl-, (2R,2'R,4'aS,5S,5'R,6'S,8'aS)- [ACD/Index Name]
(4'aS)-decahydro-6'S-hydroxy-5-(2-hydroxyethyl)-2'R,5',8'aS-trimethyl-spiro[furan-2(3H),1'R(2'H)-naphthalene]-5S,5'R-dimethanol
Lagochiline

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

ZINC03881717 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 267.2±25.9 °C
Index of Refraction: 1.555
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.64
ACD/KOC (pH 5.5): 225.94
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.64
ACD/KOC (pH 7.4): 225.94
Polar Surface Area: 90 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 300.2±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-013  (Modified Grain method)
    Subcooled liquid VP: 3.41E-011 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):  89.32
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30830 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-012  atm-m3/mole
   Group Method:   2.39E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -9.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1297
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1941  (months      )
   Biowin4 (Primary Survey Model) :   3.2277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9226
   Biowin6 (MITI Non-Linear Model):   0.6333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9635
 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):  4.55E-009 Pa (3.41E-011 mm Hg)
  Log Koa (Koawin est  ): 12.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  660 
       Octanol/air (Koa) model:  0.283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5992 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  362.8
      Log Koc:  2.560 

 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 = 0.925 (BCF = 8.405)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.049E+008  hours   (1.687E+007 days)
    Half-Life from Model Lake : 4.417E+009  hours   (1.841E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.111           4.46         1000       
   Water     25              1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 1.36e+003 hr




                    

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