ChemSpider 2D Image | (2R,3R,11bS)-3-(Diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate | C22H32N2O5

(2R,3R,11bS)-3-(Diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate

  • Molecular FormulaC22H32N2O5
  • Average mass404.500 Da
  • Monoisotopic mass404.231110 Da
  • ChemSpider ID19951706

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3R,11bS)-3-(Diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isochinolin-2-yl-acetat [German] [ACD/IUPAC Name]
(2R,3R,11bS)-3-(Diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate [ACD/IUPAC Name]
23844-24-8 [RN]
2H-Benzo(a)quinolizine-3-carboxamide, 2-(acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-, (2R,3R,11bS)-rel-
2H-Benzo[a]quinolizine-3-carboxamide, 2-(acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-, (2R,3R,11bS)- [ACD/Index Name]
Acétate de (2R,3R,11bS)-3-(diéthylcarbamoyl)-9,10-diméthoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoléin-2-yle [French] [ACD/IUPAC Name]
rel-(2R,3R,11bS)-2-(Acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide
benzquinamide [INN] [USAN]

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

0475EA27Q3 [DBID]
1402 [DBID]
UNII:0475EA27Q3 [DBID]

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

Density: 1.2±0.0 g/cm3
Boiling Point: 531.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 80.6±0.0 kJ/mol
Flash Point: 274.9±0.0 °C
Index of Refraction: 1.560
Molar Refractivity: 109.9±0.0 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 9.65
ACD/KOC (pH 5.5): 118.19
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.00
ACD/KOC (pH 7.4): 465.27
Polar Surface Area: 68 Å2
Polarizability: 43.6±0.0 10-24cm3
Surface Tension: 49.1±0.0 dyne/cm
Molar Volume: 339.4±0.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-009  (Modified Grain method)
    MP  (exp database):  131 deg C
    Subcooled liquid VP: 3.8E-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):  62.13
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -15.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0525
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9454  (months      )
   Biowin4 (Primary Survey Model) :   3.4962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4207
   Biowin6 (MITI Non-Linear Model):   0.0971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1853
 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):  5.07E-006 Pa (3.8E-008 mm Hg)
  Log Koa (Koawin est  ): 17.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  3.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.7208 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.001E+004
      Log Koc:  4.001 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.722  years  
  Kb Half-Life at pH 7:      17.218  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.801 (BCF = 6.325)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.406E+013  hours   (3.086E+012 days)
    Half-Life from Model Lake : 8.079E+014  hours   (3.366E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       5.93e-010       1.49         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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