ChemSpider 2D Image | (1S,2R,6R,7R,8S,9R,12S,13S)-12-Ethoxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.0~2,7~]pentadecane-9,13-diol | C22H38O4

(1S,2R,6R,7R,8S,9R,12S,13S)-12-Ethoxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol

  • Molecular FormulaC22H38O4
  • Average mass366.535 Da
  • Monoisotopic mass366.277008 Da
  • ChemSpider ID167172

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,6R,7R,8S,9R,12S,13S)-12-Ethoxy-6-isopropyl-9,13-dimethyl-3-methylen-15-oxatricyclo[6.6.1.02,7]pentadecan-9,13-diol [German] [ACD/IUPAC Name]
(1S,2R,6R,7R,8S,9R,12S,13S)-12-Ethoxy-6-isopropyl-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol [ACD/IUPAC Name]
(1S,2R,6R,7R,8S,9R,12S,13S)-12-Éthoxy-6-isopropyl-9,13-diméthyl-3-méthylène-15-oxatricyclo[6.6.1.02,7]pentadécane-9,13-diol [French] [ACD/IUPAC Name]
5,12-Epoxybenzocyclodecene-6,10-diol, 9-ethoxytetradecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-, (4R,4aR,5S,6R,9S,10S,12S,12aR)- [ACD/Index Name]
(1S,2R,6R,7R,8S,9R,12S,13S)-12-Ethoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol
153415-47-5 [RN]
patagonicol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 244.7±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 103.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1214.85
ACD/KOC (pH 5.5): 5616.96
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1214.85
ACD/KOC (pH 7.4): 5616.96
Polar Surface Area: 59 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 340.8±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  2.17
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -8.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4895
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9476  (months      )
   Biowin4 (Primary Survey Model) :   2.9925  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0537
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3950
 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-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 12.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.2829 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.2
      Log Koc:  1.480 

 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 = 2.325 (BCF = 211.4)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.018E+007  hours   (1.674E+006 days)
    Half-Life from Model Lake : 4.383E+008  hours   (1.826E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00846         1.31         1000       
   Water     9.72            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  2.45            1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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