ChemSpider 2D Image | Lactucopicrin | C23H22O7

Lactucopicrin

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID152500

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,4S,9aS,9bR)-9-(Hydroxymethyl)-6-methyl-3-methylen-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl-(4-hydroxyphenyl)acetat [German] [ACD/IUPAC Name]
(3aR,4S,9aS,9bR)-9-(Hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate [ACD/IUPAC Name]
(4-Hydroxyphényl)acétate de (3aR,4S,9aS,9bR)-9-(hydroxyméthyl)-6-méthyl-3-méthylène-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuléno[4,5-b]furan-4-yle [French] [ACD/IUPAC Name]
65725-11-3 [RN]
Benzeneacetic acid, 4-hydroxy-, (3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl ester [ACD/Index Name]
Lactucopicrin [Wiki]
Lactupicrin
(3AR,4S,9AS,9BR)-9-(HYDROXYMETHYL)-6-METHYL-3-METHYLIDENE-2,7-DIOXO-2H,3H,3AH,4H,5H,7H,9AH,9BH-AZULENO[4,5-B]FURAN-4-YL 2-(4-HYDROXYPHENYL)ACETATE
[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
Benzeneacetic acid, 4-hydroxy-, 2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aα,4α,9aα,9bβ))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09490 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 686.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 241.8±25.0 °C
Index of Refraction: 1.636
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.10
ACD/KOC (pH 5.5): 480.09
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.95
ACD/KOC (pH 7.4): 478.17
Polar Surface Area: 110 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 292.4±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-016  (Modified Grain method)
    Subcooled liquid VP: 2.3E-013 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):  3777
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.780E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -18.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2366
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7919  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6368
   Biowin6 (MITI Non-Linear Model):   0.1831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2615
 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):  3.07E-011 Pa (2.3E-013 mm Hg)
  Log Koa (Koawin est  ): 19.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+004 
       Octanol/air (Koa) model:  3.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5071 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.590622 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.161 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    :  690.9
      Log Koc:  2.839 

 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 = -0.508 (BCF = 0.3107)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.569E+016  hours   (2.32E+015 days)
    Half-Life from Model Lake : 6.075E+017  hours   (2.531E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.83e-006       0.386        1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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