ChemSpider 2D Image | Lagochirzine | C20H32O5

Lagochirzine

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID16738058

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2''R,5'R,5''R,6''S,8a''S)-6''-Hydroxy-5''-(hydroxymethyl)-2'',5'',8a''-trimethyldecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-5(4H)-on [German] [ACD/IUPAC Name]
(2''R,5'R,5''R,6''S,8a''S)-6''-Hydroxy-5''-(hydroxymethyl)-2'',5'',8a''-trimethyldecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-5(4H)-one [ACD/IUPAC Name]
(2''R,5'R,5''R,6''S,8a''S)-6''-Hydroxy-5''-(hydroxyméthyl)-2'',5'',8a''-triméthyldécahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-5(4H)-one [French] [ACD/IUPAC Name]
Dispiro[furan-3(2H),2'(5'H)-furan-5',1''(2''H)-naphthalen]-5(4H)-one, decahydro-6''-hydroxy-5''-(hydroxymethyl)-2'',5'',8''a-trimethyl-, (2''R,5'R,5''R,6''S,8a''S)- [ACD/Index Name]
Lagochirzine
MFCD18459366
(1R,2R,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5''-one
(2''R,5''R,5''R,6''S,8a''S)-6''-hydroxy-5''-(hydroxymethyl)-2'',5'',8a''-trimethyldecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-5(4H)-one
1212429-32-7 [RN]
MFCD01544724 [MDL number]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 538.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±6.0 kJ/mol
    Flash Point: 188.6±23.6 °C
    Index of Refraction: 1.556
    Molar Refractivity: 93.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.69
    ACD/KOC (pH 5.5): 202.35
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.69
    ACD/KOC (pH 7.4): 202.35
    Polar Surface Area: 76 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 50.4±5.0 dyne/cm
    Molar Volume: 289.7±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.41E-010 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):  50.57
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  640.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-012  atm-m3/mole
   Group Method:   3.88E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.852E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0117
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0232  (months      )
   Biowin4 (Primary Survey Model) :   3.2036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8473
   Biowin6 (MITI Non-Linear Model):   0.5708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3752
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 12.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8320 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.068 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    :  17.37
      Log Koc:  1.240 

 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 = 1.169 (BCF = 14.77)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.01E+008  hours   (3.754E+007 days)
    Half-Life from Model Lake : 9.829E+009  hours   (4.095E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0286          6.14         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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