ChemSpider 2D Image | Lansic acid | C30H46O4

Lansic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID10268048

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

19954-99-5 [RN]
3-[(1S,2S,6S)-2-{2-[(1S,5S,6S)-6-(2-Carboxyethyl)-5-isopropenyl-2,6-dimethyl-2-cyclohexen-1-yl]ethyl}-6-isopropenyl-1-methyl-3-methylencyclohexyl]propansäure [German] [ACD/IUPAC Name]
3-[(1S,2S,6S)-2-{2-[(1S,5S,6S)-6-(2-Carboxyethyl)-5-isopropenyl-2,6-dimethyl-2-cyclohexen-1-yl]ethyl}-6-isopropenyl-1-methyl-3-methylenecyclohexyl]propanoic acid [ACD/IUPAC Name]
3-Cyclohexene-1-propanoic acid, 2-[2-[(1S,2S,3S)-2-(2-carboxyethyl)-2-methyl-6-methylene-3-(1-methylethenyl)cyclohexyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)- [ACD/Index Name]
Acide 3-[(1S,2S,6S)-2-{2-[(1S,5S,6S)-6-(2-carboxyéthyl)-5-isopropényl-2,6-diméthyl-2-cyclohexén-1-yl]éthyl}-6-isopropényl-1-méthyl-3-méthylènecyclohexyl]propanoïque [French] [ACD/IUPAC Name]
Lansic acid
21,22-bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid
3-((1S,2S,6S)-2-(2-((1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-enyl)ethyl)-1-methyl-3-methylene-6-(prop-1-en-2-yl)cyclohexyl)propanoic acid
3-[(1S,2S,6S)-2-{2-[(1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl]propanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465502/

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 596.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 328.6±26.6 °C
Index of Refraction: 1.525
Molar Refractivity: 138.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.14
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 23314.68
ACD/KOC (pH 5.5): 15653.88
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 24.97
ACD/KOC (pH 7.4): 16.77
Polar Surface Area: 75 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 451.9±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) =  10.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-012  (Modified Grain method)
    Subcooled liquid VP: 5.53E-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):  1.415e-006
       log Kow used: 10.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5667e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.87  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3010
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4177
 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):  7.37E-008 Pa (5.53E-010 mm Hg)
  Log Koa (Koawin est  ): 18.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.7 
       Octanol/air (Koa) model:  3.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.7088 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.983 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    46.600002 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     35.413 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.732E+007
      Log Koc:  7.239 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+006  hours   (4.485E+004 days)
    Half-Life from Model Lake : 1.174E+007  hours   (4.893E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00554         0.366        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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