ChemSpider 2D Image | (2R,3S,3aR,9S,10aR,12aR,12bS)-3-[(1S)-1-Aminoethyl]-9-(dimethylamino)-3a,10,10,12b-tetramethyl-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydrobenzo[4,5]cyclohepta[1,2-e]inden-2-ol | C26H44N2O

(2R,3S,3aR,9S,10aR,12aR,12bS)-3-[(1S)-1-Aminoethyl]-9-(dimethylamino)-3a,10,10,12b-tetramethyl-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydrobenzo[4,5]cyclohepta[1,2-e]inden-2-ol

  • Molecular FormulaC26H44N2O
  • Average mass400.640 Da
  • Monoisotopic mass400.345367 Da
  • ChemSpider ID146133

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,3S,3aR,9S,10aR,12aR,12bS)-3-[(1S)-1-Aminoethyl]-9-(dimethylamino)-3a,10,10,12b-tetramethyl-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-Aminoethyl]-9-(dimethylamino)-3a,10,10,12b-tetramethyl-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-Aminoéthyl]-9-(diméthylamino)-3a,10,10,12b-tétraméthyl-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-aminoethyl]-9-(dimethylamino)-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydro-3a,10,10,12b-tetramethyl-, (2R,3S,3aR,9S,10aR,12aR,12bS)- [ACD/Index Name]
14155-76-1 [RN]
B(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 20-amino-3-(dimethylamino)-4,4,14-trimethyl-, (3β,5α,16α,20S)-
Buxaminol E

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.5±6.0 kJ/mol
Flash Point: 269.3±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 378.1±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  2.44
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.161E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -9.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1123
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6070  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6941  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0222
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3241
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  123 
   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 = 422.1895 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.241 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    :  5.609E+005
      Log Koc:  5.749 

 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 = 2.999 (BCF = 997.9)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.805E+008  hours   (1.585E+007 days)
    Half-Life from Model Lake : 4.151E+009  hours   (1.73E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.000217        0.0263       1000       
   Water     4.85            4.32e+003    1000       
   Soil      80.2            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 5.45e+003 hr

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