ChemSpider 2D Image | 1-(1-Azepanylcarbonyl)-5,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,3-dione | C21H24N2O3

1-(1-Azepanylcarbonyl)-5,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,3-dione

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID1474540

More details:

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

1-(1-Azepanylcarbonyl)-5,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isochinolin-2,3-dion [German] [ACD/IUPAC Name]
1-(1-Azépanylcarbonyl)-5,5-diméthyl-5,6-dihydropyrrolo[2,1-a]isoquinoléine-2,3-dione [French] [ACD/IUPAC Name]
1-(1-Azepanylcarbonyl)-5,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,3-dione [ACD/IUPAC Name]
1-(Azepan-1-ylcarbonyl)-5,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2,3-dione
Pyrrolo[2,1-a]isoquinoline-2,3-dione, 1-[(hexahydro-1H-azepin-1-yl)carbonyl]-5,6-dihydro-5,5-dimethyl- [ACD/Index Name]
1-(azepane-1-carbonyl)-5,5-dimethyl-6H-pyrrolo[2,1-a]isoquinoline-2,3-dione
10-(azaperhydroepinylcarbonyl)-6,6-dimethyl-5,6,7-trihydroazolino[5,1-a]isoquinoline-8,9-dione
331001-65-1 [RN]

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

BAS 00329648 [DBID]
ZINC02298636 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 248.2±25.2 °C
    Index of Refraction: 1.626
    Molar Refractivity: 97.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.30
    ACD/KOC (pH 5.5): 289.61
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.30
    ACD/KOC (pH 7.4): 289.61
    Polar Surface Area: 58 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 57.4±5.0 dyne/cm
    Molar Volume: 275.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  9.583
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  355.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -12.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8708
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0249  (months      )
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0809
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0166
 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):  6.01E-007 Pa (4.51E-009 mm Hg)
  Log Koa (Koawin est  ): 16.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99 
       Octanol/air (Koa) model:  3.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1960 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3288
      Log Koc:  3.517 

 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 = 1.821 (BCF = 66.2)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.64E+011  hours   (1.516E+010 days)
    Half-Life from Model Lake :  3.97E+012  hours   (1.654E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       4.39e-006       3.68         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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