ChemSpider 2D Image | 6-Hydroxy-4,6-dimethyl-3-methylene-3,4,9,11,13,14,14a,14b-octahydro-2H-spiro[1,6-dioxacyclododecino[2,3,4-gh]pyrrolizine-5,2'-oxirane]-2,7(6H)-dione | C18H23NO6

6-Hydroxy-4,6-dimethyl-3-methylene-3,4,9,11,13,14,14a,14b-octahydro-2H-spiro[1,6-dioxacyclododecino[2,3,4-gh]pyrrolizine-5,2'-oxirane]-2,7(6H)-dione

  • Molecular FormulaC18H23NO6
  • Average mass349.378 Da
  • Monoisotopic mass349.152527 Da
  • ChemSpider ID245695

More details:






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

6-Hydroxy-4,6-dimethyl-3-methylene-3,4,9,11,13,14,14a,14b-octahydro-2H-spiro[1,6-dioxacyclododecino[2,3,4-gh]pyrrolizine-5,2'-oxirane]-2,7(6H)-dione [ACD/IUPAC Name]
Spiro[1,6-dioxacyclododecino[2,3,4-gh]pyrrolizine-5(2H),2'-oxirane]-2,7(6H)-dione, 3,4,9,11,13,14,14a,14b-octahydro-6-hydroxy-4,6-dimethyl-3-methylene- [ACD/Index Name]
(4S,5R,6S,14AR,14BR)-6-HYDROXY-4,6-DIMETHYL-3-METHYLIDENE-3,4,9,11,13,14,14A,14B-OCTAHYDRO-2H-SPIRO[1,6-DIOXACYCLODODECINO[2,3,4-GH]PYRROLIZINE-5,2'-OXIRANE]-2,7(6H)-DIONE
14-β-13,19-Epoxy-12-hydroxy-14-methyl-21-norsenecionin-11,16-dione
38763-74-5 [RN]
38985-64-7 [RN]
6-HYDROXY-4,6-DIMETHYL-3-METHYLIDENE-3,4,9,11,13,14,14A,14B-OCTAHYDRO-2H-SPIRO[1,6-DIOXACYCLODODECINO[2,3,4-GH]PYRROLIZINE-5,2'-OXIRANE]-2,7(6H)-DIONE
swazine

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

NCI60_000660 [DBID]
NSC129230 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 323.8±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.48
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.33
ACD/KOC (pH 7.4): 81.54
Polar Surface Area: 89 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 256.8±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-013  (Modified Grain method)
    Subcooled liquid VP: 9.92E-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):  4.028e+005
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4945e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -11.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0091
   Biowin2 (Non-Linear Model)     :   0.0525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0198  (months      )
   Biowin4 (Primary Survey Model) :   3.1970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5674
   Biowin6 (MITI Non-Linear Model):   0.1303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6822
 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):  1.32E-008 Pa (9.92E-011 mm Hg)
  Log Koa (Koawin est  ): 10.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  227 
       Octanol/air (Koa) model:  0.0185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.7938 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 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
   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    :  12.92
      Log Koc:  1.111 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.926E+010  hours   (1.219E+009 days)
    Half-Life from Model Lake : 3.192E+011  hours   (1.33E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00469         0.46         1000       
   Water     50.4            1.44e+003    1000       
   Soil      49.5            2.88e+003    1000       
   Sediment  0.0981          1.3e+004     0          
     Persistence Time: 1.07e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement