ChemSpider 2D Image | (7alpha,8beta,9alpha)-Dendroban-12-one | C16H25NO2

(7α,8β,9α)-Dendroban-12-one

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID2300951

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(7α,8β,9α)-Dendroban-12-on [German] [ACD/IUPAC Name]
(7α,8β,9α)-Dendroban-12-one [ACD/IUPAC Name]
(7α,8β,9α)-Dendroban-12-one [French] [ACD/IUPAC Name]
5,8-Methano-6H-7-oxa-1-azacyclopent[cd]azulen-6-one, decahydro-1,8b-dimethyl-9-(1-methylethyl)-, (2aS,4aS,5S,8S,8aS,8bR,9S)- [ACD/Index Name]
(1S,4S,7S,8S,11S,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
2115-91-5 [RN]
27150-29-4 [RN]
27298-09-5 [RN]
35306-34-4 [RN]
Dendrobine [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 132.8±14.0 °C
Index of Refraction: 1.526
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.81
Polar Surface Area: 30 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 239.1±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 9.39E-005 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):  1.105e+004
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.669E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -5.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4071
   Biowin2 (Non-Linear Model)     :   0.3548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3399
   Biowin6 (MITI Non-Linear Model):   0.0406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0086
 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):  0.0125 Pa (9.39E-005 mm Hg)
  Log Koa (Koawin est  ): 6.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  2.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00858 
       Mackay model           :  0.0188 
       Octanol/air (Koa) model:  0.000195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9560 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1017
      Log Koc:  3.007 

 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 = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+004  hours   (533.6 days)
    Half-Life from Model Lake : 1.399E+005  hours   (5827 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.148           2.42         1000       
   Water     40.4            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 723 hr

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