ChemSpider 2D Image | 13-Hydroxy-4,9,13-trimethyl-17-methylene-5,15-dioxatricyclo[12.3.1.0~4,6~]octadec-9-en-16-one | C20H30O4

13-Hydroxy-4,9,13-trimethyl-17-methylene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID4585104
  • Double-bond stereo - Double-bond stereo


More details:






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

13-Hydroxy-4,9,13-trimethyl-17-methylen-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-on [German] [ACD/IUPAC Name]
13-Hydroxy-4,9,13-trimethyl-17-methylene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one [ACD/IUPAC Name]
13-Hydroxy-4,9,13-triméthyl-17-méthylène-5,15-dioxatricyclo[12.3.1.04,6]octadéc-9-én-16-one [French] [ACD/IUPAC Name]
5,15-Dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one, 13-hydroxy-4,9,13-trimethyl-17-methylene- [ACD/Index Name]
5,15-Dioxatricyclo[12.3.1.04, 6]octadec-9-en-16-one, 13-hydroxy-4,9,13-trimethyl-17-methylene-, [1R- (1R*,4S*,6S*,9E,13S*,14R*)]-
65669-72-9 [RN]
sinularin

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

NSC285706 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 170.0±22.2 °C
Index of Refraction: 1.534
Molar Refractivity: 92.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 445.56
ACD/KOC (pH 5.5): 2739.63
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 445.56
ACD/KOC (pH 7.4): 2739.63
Polar Surface Area: 59 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 298.7±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  21.71
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.845E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -8.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0473
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1674  (months      )
   Biowin4 (Primary Survey Model) :   3.2775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0988
 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):  1.03E-006 Pa (7.74E-009 mm Hg)
  Log Koa (Koawin est  ): 12.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.5440 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.4
      Log Koc:  2.492 

 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 = 2.058 (BCF = 114.3)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+007  hours   (4.839E+005 days)
    Half-Life from Model Lake : 1.267E+008  hours   (5.279E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.011           0.465        1000       
   Water     13.2            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  1.4             1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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