ChemSpider 2D Image | 9,10-Dimethoxy-1'-phenyl-1,3,4,6,7,11b-hexahydro-2'H,5'H-spiro[pyrido[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',5'-dione | C24H26N2O4

9,10-Dimethoxy-1'-phenyl-1,3,4,6,7,11b-hexahydro-2'H,5'H-spiro[pyrido[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',5'-dione

  • Molecular FormulaC24H26N2O4
  • Average mass406.474 Da
  • Monoisotopic mass406.189270 Da
  • ChemSpider ID170165

More details:

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

9,10-Dimethoxy-1'-phenyl-1,3,4,6,7,11b-hexahydro-2'H,5'H-spiro[pyrido[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',5'-dione [ACD/IUPAC Name]
Spiro[2H-benzo[a]quinolizine-2,3'-pyrrolidine]-2',5'-dione, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-1'-phenyl- [ACD/Index Name]
1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-2H-benzo(a)quinolizine-2-spiro-3'-(1'-phenyl)succinimide
1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO[A]QUINOLIZINE-2-SPIRO-3'-(1'-PHENYL)SUCCINIMIDE
105440-26-4 [RN]
9,10-dimethoxy-1'-phenyl-1,3,4,6,7,11b-hexahydrospiro[pyrido[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',5'-dione
9,10-Dimethoxy-1'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,3'-pyrrolidine]-2',5'-dione
P-BQS

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.1±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 22.97
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 78.22
ACD/KOC (pH 7.4): 687.35
Polar Surface Area: 59 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 307.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-013  (Modified Grain method)
    Subcooled liquid VP: 7.78E-011 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):  44.4
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.602E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -12.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6114
   Biowin2 (Non-Linear Model)     :   0.5407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6649  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0324
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5147
 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):  1.04E-008 Pa (7.78E-011 mm Hg)
  Log Koa (Koawin est  ): 14.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  289 
       Octanol/air (Koa) model:  84.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.1147 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.024E+004
      Log Koc:  4.306 

 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 = 0.922 (BCF = 8.347)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+011  hours   (5.364E+009 days)
    Half-Life from Model Lake : 1.404E+012  hours   (5.851E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.000749        1.96         1000       
   Water     20.5            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  0.0961          3.89e+004    0          
     Persistence Time: 3.28e+003 hr

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