ChemSpider 2D Image | Delavinone | C27H43NO2

Delavinone

  • Molecular FormulaC27H43NO2
  • Average mass413.636 Da
  • Monoisotopic mass413.329376 Da
  • ChemSpider ID10264361

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3β,5α,17β)-3-Hydroxycevan-6-on [German] [ACD/IUPAC Name]
(3β,5α,17β)-3-Hydroxycevan-6-one [ACD/IUPAC Name]
(3β,5α,17β)-3-Hydroxycévan-6-one [French] [ACD/IUPAC Name]
Cevan-6-one, 3-hydroxy-, (3β,5α,17β)- [ACD/Index Name]
Delavinone
96997-98-7 [RN]
sinpeinine A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.5±6.0 kJ/mol
Flash Point: 278.2±25.9 °C
Index of Refraction: 1.570
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 4.17
ACD/KOC (pH 5.5): 12.79
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 10.41
ACD/KOC (pH 7.4): 31.93
Polar Surface Area: 41 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 365.8±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-012  (Modified Grain method)
    Subcooled liquid VP: 2.72E-010 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):  0.174
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.228E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -9.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3270
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9556  (months      )
   Biowin4 (Primary Survey Model) :   2.9167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0983
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9570
 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):  3.63E-008 Pa (2.72E-010 mm Hg)
  Log Koa (Koawin est  ): 15.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.7 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8515 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.322E+005
      Log Koc:  5.121 

 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 = 3.960 (BCF = 9129)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.544E+008  hours   (1.477E+007 days)
    Half-Life from Model Lake : 3.866E+009  hours   (1.611E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0153          2.34         1000       
   Water     2.6             1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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