ChemSpider 2D Image | (+)-buxaminol C | C27H46N2O

(+)-buxaminol C

  • Molecular FormulaC27H46N2O
  • Average mass414.667 Da
  • Monoisotopic mass414.361023 Da
  • ChemSpider ID8987062
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(+)-buxaminol C
(2R,3S,3aR,9S,10aR,12aR,12bS)-3-[(1S)-1-(Dimethylamino)ethyl]-3a,10,10,12b-tetramethyl-9-(methylamino)-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydrobenzo[4,5]cyclohepta[1,2-e]inden-2-ol [German] [ACD/IUPAC Name]
(2R,3S,3aR,9S,10aR,12aR,12bS)-3-[(1S)-1-(Dimethylamino)ethyl]-3a,10,10,12b-tetramethyl-9-(methylamino)-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydrobenzo[4,5]cyclohepta[1,2-e]inden-2-ol [ACD/IUPAC Name]
(2R,3S,3aR,9S,10aR,12aR,12bS)-3-[(1S)-1-(Diméthylamino)éthyl]-3a,10,10,12b-tétraméthyl-9-(méthylamino)-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tétradécahydrobenzo[4,5]cyclohepta[1,2-e]indén-2-ol [French] [ACD/IUPAC Name]
Benzo[4,5]cyclohept[1,2-e]inden-2-ol, 3-[(1S)-1-(dimethylamino)ethyl]-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydro-3a,10,10,12b-tetramethyl-9-(methylamino)-, (2R,3S,3aR,9S,10aR,12aR,12bS)- [ACD/Index Name]
191288-32-1 [RN]
Buxaminol C

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

Density: 1.0±0.1 g/cm3
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.68
Polar Surface Area: 36 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 398.2±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.7986
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -9.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1056
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5760  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6739  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0635
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4037
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 14.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 465.4543 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.545 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.142E+005
      Log Koc:  5.911 

 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 = 3.358 (BCF = 2279)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+008  hours   (7.338E+006 days)
    Half-Life from Model Lake : 1.921E+009  hours   (8.005E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000191        0.0262       1000       
   Water     3.51            4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  30.4            3.89e+004    0          
     Persistence Time: 6.42e+003 hr




                    

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