ChemSpider 2D Image | (1S,2S,3aR)-1-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile | C24H22N4O

(1S,2S,3aR)-1-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile

  • Molecular FormulaC24H22N4O
  • Average mass382.458 Da
  • Monoisotopic mass382.179352 Da
  • ChemSpider ID1048499

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2S,3aR)-1-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-1,2-dihydropyrrolo[1,2-a]chinolin-3,3(3aH)-dicarbonitril [German] [ACD/IUPAC Name]
(1S,2S,3aR)-1-(2,2-Diméthylpropanoyl)-2-(3-pyridinyl)-1,2-dihydropyrrolo[1,2-a]quinoléine-3,3(3aH)-dicarbonitrile [French] [ACD/IUPAC Name]
(1S,2S,3aR)-1-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile [ACD/IUPAC Name]
(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(pyridin-3-yl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile
Pyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile, 1-(2,2-dimethyl-1-oxopropyl)-1,2-dihydro-2-(3-pyridinyl)-, (1S,2S,3aR)- [ACD/Index Name]
(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-pyridyl)-10,3a-dihydropyrrolidino[1,2-a]quinoline-3,3-dicarbonitrile
(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
1-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile [ACD/IUPAC Name]
1-(2,2-Dimethyl-propionyl)-2-pyridin-3-yl-1,2-dihydro-3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
293313-04-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1285/0058617 [DBID]
AG-205/37022064 [DBID]
ChemDiv1_027314 [DBID]
ChemDivAM_001021 [DBID]
ZINC01057499 [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: 627.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.3±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 109.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 128.46
    ACD/KOC (pH 5.5): 992.02
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.47
    ACD/KOC (pH 7.4): 1532.62
    Polar Surface Area: 81 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 63.7±5.0 dyne/cm
    Molar Volume: 303.5±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  1.064
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.466E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -15.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5133
   Biowin2 (Non-Linear Model)     :   0.4212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1987  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4612  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0533
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8097
 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):  3.87E-007 Pa (2.9E-009 mm Hg)
  Log Koa (Koawin est  ): 20.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76 
       Octanol/air (Koa) model:  1.46E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.4640 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.793E+004
      Log Koc:  4.991 

 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 = 3.450 (BCF = 2816)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+014  hours   (4.724E+012 days)
    Half-Life from Model Lake : 1.237E+015  hours   (5.153E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       6.02e-009       0.723        1000       
   Water     2.18            4.32e+003    1000       
   Soil      73.6            8.64e+003    1000       
   Sediment  24.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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