ChemSpider 2D Image | (1R,2R,5R,10R,12R,13S,16S)-8-(1-Hydroxy-2-propanyl)-12,16-dimethoxy-2,5-dimethyl-15-oxatetracyclo[11.2.1.0~2,10~.0~5,9~]hexadec-8-en-14-ol | C22H36O5

(1R,2R,5R,10R,12R,13S,16S)-8-(1-Hydroxy-2-propanyl)-12,16-dimethoxy-2,5-dimethyl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-en-14-ol

  • Molecular FormulaC22H36O5
  • Average mass380.518 Da
  • Monoisotopic mass380.256287 Da
  • ChemSpider ID8198260

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(1R,2R,5R,10R,12R,13S,16S)-8-(1-Hydroxy-2-propanyl)-12,16-dimethoxy-2,5-dimethyl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-en-14-ol [ACD/IUPAC Name]
(1R,2R,5R,10R,12R,13S,16S)-8-(1-Hydroxy-2-propanyl)-12,16-dimethoxy-2,5-dimethyl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-en-14-ol [German] [ACD/IUPAC Name]
(1R,2R,5R,10R,12R,13S,16S)-8-(1-Hydroxy-2-propanyl)-12,16-diméthoxy-2,5-diméthyl-15-oxatétracyclo[11.2.1.02,10.05,9]hexadéc-8-én-14-ol [French] [ACD/IUPAC Name]
3,6-Methanoindeno[5,4-c]oxocin-11-ethanol, 1,2,3,4,6,6a,7,8,8a,9,10,11b-dodecahydro-4-hydroxy-2,12-dimethoxy-β,6a,8a-trimethyl-, (2R,3S,6R,6aR,8aR,11bR,12S)- [ACD/Index Name]
Neosarcodonin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.6±6.0 kJ/mol
Flash Point: 252.0±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 103.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.48
ACD/KOC (pH 5.5): 1371.56
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.48
ACD/KOC (pH 7.4): 1371.54
Polar Surface Area: 68 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 325.9±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.21E-009 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):  53.87
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2983.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -11.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5261
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2279  (months      )
   Biowin4 (Primary Survey Model) :   3.2215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2161
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2397
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  6.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3977 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.990 (BCF = 9.781)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.564E+009  hours   (3.152E+008 days)
    Half-Life from Model Lake : 8.251E+010  hours   (3.438E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000849        0.249        1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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