ChemSpider 2D Image | (1S,2S,3aR)-1-Benzoyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile | C30H25N3O4

(1S,2S,3aR)-1-Benzoyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile

  • Molecular FormulaC30H25N3O4
  • Average mass491.537 Da
  • Monoisotopic mass491.184509 Da
  • ChemSpider ID4448612

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2S,3aR)-1-Benzoyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrrolo[1,2-a]chinolin-3,3(3aH)-dicarbonitril [German] [ACD/IUPAC Name]
(1S,2S,3aR)-1-Benzoyl-2-(3,4,5-triméthoxyphényl)-1,2-dihydropyrrolo[1,2-a]quinoléine-3,3(3aH)-dicarbonitrile [French] [ACD/IUPAC Name]
(1S,2S,3aR)-1-Benzoyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile [ACD/IUPAC Name]
Pyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile, 1-benzoyl-1,2-dihydro-2-(3,4,5-trimethoxyphenyl)-, (1S,2S,3aR)- [ACD/Index Name]
(1S,2S,3aR)-1-(phenylcarbonyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile
(1S,2S,3aR)-1-(phenylcarbonyl)-2-(3,4,5-trimethoxyphenyl)-10,3a-dihydropyrrolidino[1,2-a]quinoline-3,3-dicarbonitrile

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

A0979/0045752 [DBID]
ChemDiv1_025128 [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: 711.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 383.9±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1003.63
ACD/KOC (pH 5.5): 4899.20
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1003.63
ACD/KOC (pH 7.4): 4899.20
Polar Surface Area: 96 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 369.1±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-015  (Modified Grain method)
    Subcooled liquid VP: 2.94E-012 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):  0.0009501
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041521 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 :   1.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -17.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3237
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2315  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7122  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1984
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6506
 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):  3.92E-010 Pa (2.94E-012 mm Hg)
  Log Koa (Koawin est  ): 23.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E+003 
       Octanol/air (Koa) model:  1.93E+011 
   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 = 289.6994 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.583 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.565E+005
      Log Koc:  5.933 

 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 = 3.569 (BCF = 3706)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.545E+015  hours   (3.977E+014 days)
    Half-Life from Model Lake : 1.041E+017  hours   (4.338E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       7.98e-008       0.615        1000       
   Water     0.749           4.32e+003    1000       
   Soil      54.8            8.64e+003    1000       
   Sediment  44.5            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

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