ChemSpider 2D Image | (2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol | C19H29NO3

(2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol

  • Molecular FormulaC19H29NO3
  • Average mass319.439 Da
  • Monoisotopic mass319.214752 Da
  • ChemSpider ID10373605

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isochinolin-2-ol [German] [ACD/IUPAC Name]
(2S,3R,11bR)-3-Isobutyl-9,10-diméthoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoléin-2-ol [French] [ACD/IUPAC Name]
(2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol [ACD/IUPAC Name]
(2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-ol
2H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2S,3R,11bR)- [ACD/Index Name]
924854-60-4 [RN]
(+)-β-Dihydrotetrabenazine
(+)-β-Dihydrotetrabenazine
(2S,3R,11bR)-9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol
(2s,3r,11br)-9,10-dimethoxy-3-(2-methylpropyl)-1h,2h,3h,4h,6h,7h,11bh-pyrido[2,1-a]isoquinolin-2-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 457.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 230.7±28.7 °C
    Index of Refraction: 1.562
    Molar Refractivity: 91.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 2.20
    ACD/KOC (pH 5.5): 15.34
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 101.75
    ACD/KOC (pH 7.4): 710.07
    Polar Surface Area: 42 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 46.0±5.0 dyne/cm
    Molar Volume: 282.7±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-009  (Modified Grain method)
    Subcooled liquid VP: 9.14E-008 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):  188.6
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.048E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -10.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2073  (months      )
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2640
   Biowin6 (MITI Non-Linear Model):   0.0660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7688
 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):  1.22E-005 Pa (9.14E-008 mm Hg)
  Log Koa (Koawin est  ): 13.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  15.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5584 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2038
      Log Koc:  3.309 

 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 = 1.741 (BCF = 55.09)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+009  hours   (7.415E+007 days)
    Half-Life from Model Lake : 1.941E+010  hours   (8.089E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       3.49e-005       2.01         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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