ChemSpider 2D Image | Cyclovirobuxine | C26H46N2O

Cyclovirobuxine

  • Molecular FormulaC26H46N2O
  • Average mass402.656 Da
  • Monoisotopic mass402.361023 Da
  • ChemSpider ID228597
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β,5α,9β,16α,20S)-4,4,14-Trimethyl-3,20-bis(methylamino)-9,19-cyclopregnan-16-ol [ACD/IUPAC Name]
(3β,5α,9β,16α,20S)-4,4,14-Trimethyl-3,20-bis(methylamino)-9,19-cyclopregnan-16-ol [German] [ACD/IUPAC Name]
(3β,5α,9β,16α,20S)-4,4,14-Triméthyl-3,20-bis(méthylamino)-9,19-cycloprégnan-16-ol [French] [ACD/IUPAC Name]
860-79-7 [RN]
9,19-Cyclopregnan-16-ol, 4,4,14-trimethyl-3,20-bis(methylamino)-, (3β,5α,9β,16α,20S)- [ACD/Index Name]
Cyclovirobuxine
Cyclovirobuxine D
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-TETRAMETHYL-6-(METHYLAMINO)-15-[(1S)-1-(METHYLAMINO)ETHYL]PENTACYCLO[9.7.0.0–,.0,?.0–ì,–?]OCTADECAN-14-OL
(1S,6S,12S,15S,3R,8R,11R,14R,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(methylamino)ethyl]pentacyclo[9.7.0.0<1,3>.0<3,8>.0<12,16>]octadecan-14-ol
(2aR,3S,4R,5aS,5bS,7aR,9S,11aR,12aS)-2a,5a,8,8-Tetramethyl-9-(methylamino)-3-((S)-1-(methylamino)ethyl)hexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

51GY352868 [DBID]
NSC91722 [DBID]
UNII:51GY352868 [DBID]
UNII-51GY352868 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 495.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 34.1±9.6 °C
Index of Refraction: 1.551
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 378.9±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 8.15E-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):  0.3869
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -10.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1026
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4576  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7156  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2522
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8334
 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):  1.09E-006 Pa (8.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  2.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.2761 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.283E+005
      Log Koc:  5.108 

 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 = 3.709 (BCF = 5116)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.58E+008  hours   (3.158E+007 days)
    Half-Life from Model Lake : 8.269E+009  hours   (3.445E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000234        1.3          1000       
   Water     1.59            4.32e+003    1000       
   Soil      65.2            8.64e+003    1000       
   Sediment  33.2            3.89e+004    0          
     Persistence Time: 1.18e+004 hr




                    

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