ChemSpider 2D Image | Acroptilin | C19H23ClO7

Acroptilin

  • Molecular FormulaC19H23ClO7
  • Average mass398.835 Da
  • Monoisotopic mass398.113220 Da
  • ChemSpider ID390660
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3aR,4S,6aR,8S,9S,9aS,9bS)-8-Hydroxy-3,6-bis(methylene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate [ACD/IUPAC Name]
Acroptilin
Propanoic acid, 3-chloro-2-hydroxy-2-methyl-, (3aR,4S,6aR,8S,9S,9aS,9bS)-decahydro-8-hydroxy-3,6-bis(methylene)-2-oxospiro[azuleno[4,5-b]furan-9(2H),2'-oxiran]-4-yl ester, (2S)- [ACD/Index Name]
(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate
(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate
(3AR,4S,6AR,8S,9S,9AS,9BS)-8-HYDROXY-3,6-DIMETHYLIDENE-2-OXO-DECAHYDRO-2H-SPIRO[AZULENO[4,5-B]FURAN-9,2'-OXIRANE]-4-YL (2S)-3-CHLORO-2-HYDROXY-2-METHYLPROPANOATE
41787-75-1 [RN]
Chlorohyssopifolin C
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2439

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

C09288 [DBID]
CHEBI:2439 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 622.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 330.3±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 58.25
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 58.24
Polar Surface Area: 106 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 279.1±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  703.9
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2127.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -10.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2381
   Biowin2 (Non-Linear Model)     :   0.1084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1521  (months      )
   Biowin4 (Primary Survey Model) :   3.4424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7204
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0988
 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):  2.63E-009 Pa (1.97E-011 mm Hg)
  Log Koa (Koawin est  ): 10.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  0.018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.59 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7281 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   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    :  10
      Log Koc:  1.000 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.09E+008  hours   (2.537E+007 days)
    Half-Life from Model Lake : 6.644E+009  hours   (2.768E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.099           1.94         1000       
   Water     51.2            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 807 hr




                    

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