ChemSpider 2D Image | (7alpha,8beta,9alpha)-3-Hydroxydendrobane-2,12-dione | C16H23NO4

(7α,8β,9α)-3-Hydroxydendrobane-2,12-dione

  • Molecular FormulaC16H23NO4
  • Average mass293.358 Da
  • Monoisotopic mass293.162720 Da
  • ChemSpider ID113031

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(7α,8β,9α)-3-Hydroxydendroban-2,12-dion [German] [ACD/IUPAC Name]
(7α,8β,9α)-3-Hydroxydendrobane-2,12-dione [ACD/IUPAC Name]
(7α,8β,9α)-3-Hydroxydendrobane-2,12-dione [French] [ACD/IUPAC Name]
5,8-Methano-1H-7-oxa-1-azacyclopent[cd]azulene-2,6-dione, octahydro-2a-hydroxy-1,8b-dimethyl-9-(1-methylethyl)-, (2aR,4aS,5S,8S,8aS,8bS,9S)- [ACD/Index Name]
3-Hydroxydendrobane-2,12-dione [ACD/IUPAC Name]
5,6-Epoxy-1-hydroxy-6-isopropyl-3,11-dimethyl-3-azatricyclo(6.2.1.04(5,11))undecan-2-one
99616-00-9 [RN]
Dendrobane-2,12-dione, 3-hydroxy-
EATUO

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.2±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: 252.1±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.22
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.22
Polar Surface Area: 67 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 227.4±3.0 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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  1.031e+005
       log Kow used: -1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2201.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.087E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6244
   Biowin2 (Non-Linear Model)     :   0.8973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2126  (months      )
   Biowin4 (Primary Survey Model) :   3.5520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4976
   Biowin6 (MITI Non-Linear Model):   0.1182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7553
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 8.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  4.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.00339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2676 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.63
      Log Koc:  1.221 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.774E+007  hours   (3.239E+006 days)
    Half-Life from Model Lake :  8.48E+008  hours   (3.534E+007 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       0.0154          6.71         1000       
   Water     49.7            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  0.0966          1.3e+004     0          
     Persistence Time: 1.14e+003 hr

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