ChemSpider 2D Image | (2R,3R,10bS)-3-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile | C24H22N4O

(2R,3R,10bS)-3-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile

  • Molecular FormulaC24H22N4O
  • Average mass382.458 Da
  • Monoisotopic mass382.179352 Da
  • ChemSpider ID4448953
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R,3R,10bS)-3-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isochinolin-1,1(10bH)-dicarbonitril [German] [ACD/IUPAC Name]
(2R,3R,10bS)-3-(2,2-Diméthylpropanoyl)-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isoquinoléine-1,1(10bH)-dicarbonitrile [French] [ACD/IUPAC Name]
(2R,3R,10bS)-3-(2,2-Dimethylpropanoyl)-2-(3-pyridinyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile [ACD/IUPAC Name]
(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethyl-1-oxopropyl)-2,3-dihydro-2-(3-pyridinyl)-, (2R,3R,10bS)- [ACD/Index Name]
(10aS,8R,9R)-8-(2,2-dimethylpropanoyl)-9-(3-pyridyl)-7,10a-dihydropyrrolidino[2,1-a]isoquinoline-10,10-dicarbonitrile
(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-pyridin-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
293312-94-4 [RN]
3-(2,2-Dimethyl-propionyl)-2-pyridin-3-yl-2,3-dihydro-10bH-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
c24h22n4o

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

A1284/0058600 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 650.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.3±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: 3.96
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 280.21
ACD/KOC (pH 5.5): 1734.52
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 432.16
ACD/KOC (pH 7.4): 2675.10
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) =  4.47

 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):  65.55
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1502.1 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 :   4.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -16.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.190
      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)    :  -0.0755
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8161
 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  ): 21.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76 
       Octanol/air (Koa) model:  3.8E+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 =  71.4687 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.796 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.403E+005
      Log Koc:  5.644 

 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 = 2.745 (BCF = 555.7)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.457E+015  hours   (1.024E+014 days)
    Half-Life from Model Lake :  2.68E+016  hours   (1.117E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       3.48e-010       2.82         1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.1             3.89e+004    0          
     Persistence Time: 8.55e+003 hr




                    

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