Found 1574 results

Search term: MF = 'C_{29}H_{25}N_{3}O_{3}'
ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-phenyl-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C29H25N3O3

4-(1,3-Benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-phenyl-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC29H25N3O3
  • Average mass463.527 Da
  • Monoisotopic mass463.189606 Da
  • ChemSpider ID4459738

More details:

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

3-Quinolinecarbonitrile, 4-(1,3-benzodioxol-5-yl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-1-phenyl-2-(1H-pyrrol-1-yl)- [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-phenyl-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-7,7-diméthyl-5-oxo-1-phényl-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-phenyl-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-phenyl-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-7,7-dimethyl-5-oxo-1-phenyl-2-pyrrolyl-1,4,6,7,8-pentahydroquinoline-3-carbonitrile
4-Benzo[1,3]dioxol-5-yl-7,7-dimethyl-5-oxo-1-phenyl-2-pyrrol-1-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile

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

A3887/0165267 [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: 560.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.5±30.1 °C
Index of Refraction: 1.670
Molar Refractivity: 134.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5441.80
ACD/KOC (pH 5.5): 16429.97
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5441.80
ACD/KOC (pH 7.4): 16429.97
Polar Surface Area: 67 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 360.1±7.0 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-014  (Modified Grain method)
    Subcooled liquid VP: 2.11E-011 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):  0.167
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1151
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6077  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6355  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3268
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8204
 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):  2.81E-009 Pa (2.11E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 470.4371 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.370 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.716249 E-17 cm3/molecule-sec
      Half-Life =     0.065 Days (at 7E11 mol/cm3)
      Half-Life =      1.552 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  8000
      Log Koc:  3.903 

 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 = 2.546 (BCF = 351.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.826E+009  hours   (3.261E+008 days)
    Half-Life from Model Lake : 8.538E+010  hours   (3.557E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00342         0.404        1000       
   Water     5.79            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  4.4             3.89e+004    0          
     Persistence Time: 5e+003 hr

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