ChemSpider 2D Image | (2S,3S,10bR)-3-Benzoyl-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile | C26H18N4O

(2S,3S,10bR)-3-Benzoyl-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile

  • Molecular FormulaC26H18N4O
  • Average mass402.447 Da
  • Monoisotopic mass402.148071 Da
  • ChemSpider ID4449131

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S,10bR)-3-Benzoyl-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isochinolin-1,1(10bH)-dicarbonitril [German] [ACD/IUPAC Name]
(2S,3S,10bR)-3-Benzoyl-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isoquinoléine-1,1(10bH)-dicarbonitrile [French] [ACD/IUPAC Name]
(2S,3S,10bR)-3-Benzoyl-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile [ACD/IUPAC Name]
(2S,3S,10bR)-3-Benzoyl-2-(pyridin-3-yl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
Pyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile, 3-benzoyl-2,3-dihydro-2-(3-pyridinyl)-, (2S,3S,10bR)- [ACD/Index Name]
(2S,3S,10bR)-3-(phenylcarbonyl)-2-(pyridin-3-yl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
(8S,9S,10aR)-8-(phenylcarbonyl)-9-(3-pyridyl)-7,10a-dihydropyrrolidino[2,1-a]isoquinoline-10,10-dicarbonitrile
3-Benzoyl-2-pyridin-3-yl-2,3-dihydro-10bH-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

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

A1456/0064235 [DBID]
ChemDiv1_027322 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 707.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.9±32.9 °C
Index of Refraction: 1.704
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 542.35
ACD/KOC (pH 5.5): 2782.69
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 836.45
ACD/KOC (pH 7.4): 4291.66
Polar Surface Area: 81 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 297.2±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.54E-010 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):  16.85
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -17.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8158
   Biowin2 (Non-Linear Model)     :   0.9489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3886  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5906  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1627
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5021
 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):  2.05E-008 Pa (1.54E-010 mm Hg)
  Log Koa (Koawin est  ): 22.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  146 
       Octanol/air (Koa) model:  1.6E+010 
   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 =  71.6550 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.791 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.331E+006
      Log Koc:  6.367 

 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 = 2.326 (BCF = 211.6)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+016  hours   (1.242E+015 days)
    Half-Life from Model Lake : 3.252E+017  hours   (1.355E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       5.59e-010       2.81         1000       
   Water     2.87            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  14.6            3.89e+004    0          
     Persistence Time: 9.52e+003 hr

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