ChemSpider 2D Image | lubimin | C15H24O2

lubimin

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID390831

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,5S,6S,8S,10R)-8-Hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde
(2R,5S,6S,8S,10R)-8-Hydroxy-2-isopropenyl-10-methylspiro[4.5]decan-6-carbaldehyd [German] [ACD/IUPAC Name]
(2R,5S,6S,8S,10R)-8-Hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde [ACD/IUPAC Name]
(2R,5S,6S,8S,10R)-8-Hydroxy-2-isopropényl-10-méthylspiro[4.5]décane-6-carbaldéhyde [French] [ACD/IUPAC Name]
35951-50-9 [RN]
lubimin
SIC6883O43
Spiro[4.5]decane-6-carboxaldehyde, 8-hydroxy-10-methyl-2-(1-methylethenyl)-, (2R,5S,6S,8S,10R)- [ACD/Index Name]
UNII:SIC6883O43

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

CHEBI:27774 [DBID]
C09700 [DBID]
  • Miscellaneous

    • Chemical Class:

      A vetispirane sesquiterpenoid that consists of (2<stereo>R</stereo>,5<stereo>S</stereo>,6<stereo>S</stereo>,8<stereo>S</stereo>,10<stereo>R</stereo>)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]de cane bearing a formyl substituent at position 6. ChEBI CHEBI:27774
      A vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]de; cane bearing a formyl substituent at position 6. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27774
      A vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6. ChEBI CHEBI:27774

    • Compound Source:

      Linum usitatissimum PlantCyc CPD-4743
      sesquiterpenoid phytoalexins biosynthesis PlantCyc CPD-4743

    • Bio Activity:

      2-dehydrolubimin + a reduced electron acceptor -> lubimin + an oxidized electron acceptor PlantCyc CPD-4743
      lubimin + a reduced electron acceptor + oxygen -> 3-hydroxylubimin + an oxidized electron acceptor + H2O PlantCyc CPD-4743

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

Density: 1.0±0.1 g/cm3
Boiling Point: 352.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.1±6.0 kJ/mol
Flash Point: 150.0±20.5 °C
Index of Refraction: 1.507
Molar Refractivity: 68.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.60
ACD/KOC (pH 5.5): 1480.62
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.60
ACD/KOC (pH 7.4): 1480.62
Polar Surface Area: 37 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 231.2±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-006  (Modified Grain method)
    Subcooled liquid VP: 1.6E-005 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):  32.04
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  315.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.388E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -6.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8945
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8107
   Biowin6 (MITI Non-Linear Model):   0.6479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0087
 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):  0.00213 Pa (1.6E-005 mm Hg)
  Log Koa (Koawin est  ): 10.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00141 
       Octanol/air (Koa) model:  0.0039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0483 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4970 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.5
      Log Koc:  2.154 

 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 = 2.413 (BCF = 259.1)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.326E+004  hours   (2219 days)
    Half-Life from Model Lake : 5.812E+005  hours   (2.422E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0551          2.34         1000       
   Water     14.3            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  3.7             8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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