ChemSpider 2D Image | 4-(7,7-Dimethyl-9,11-dioxo-6,7,8,9,10,11-hexahydro-5H-indeno[1,2-b]quinolin-10-yl)phenyl propionate | C27H25NO4

4-(7,7-Dimethyl-9,11-dioxo-6,7,8,9,10,11-hexahydro-5H-indeno[1,2-b]quinolin-10-yl)phenyl propionate

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID2195297

More details:

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

4-(7,7-Dimethyl-9,11-dioxo-6,7,8,9,10,11-hexahydro-5H-indeno[1,2-b]chinolin-10-yl)phenylpropionat [German] [ACD/IUPAC Name]
4-(7,7-Dimethyl-9,11-dioxo-6,7,8,9,10,11-hexahydro-5H-indeno[1,2-b]quinolin-10-yl)phenyl propionate [ACD/IUPAC Name]
5H-Indeno[1,2-b]quinoline-9,11-dione, 6,7,8,10-tetrahydro-7,7-dimethyl-10-[4-(1-oxopropoxy)phenyl]- [ACD/Index Name]
Propionate de 4-(7,7-diméthyl-9,11-dioxo-6,7,8,9,10,11-hexahydro-5H-indéno[1,2-b]quinoléin-10-yl)phényle [French] [ACD/IUPAC Name]
[4-(7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl)phenyl] propanoate
4-(3,3-dimethyl-1,10-dioxo-2,3,4,5,11-pentahydroindeno[3,2-b]quinolin-11-yl)phenyl propanoate
4-(7,7-dimethyl-9,11-dioxo-6,7,8,9,10,11-hexahydro-5H-indeno[1,2-b]quinolin-10-yl)phenyl propanoate
443735-85-1 [RN]
Propionic acid 4-(7,7-dimethyl-9,11-dioxo-6,7,8,9,10,11-hexahydro-5H-indeno[1,2-b]quinolin-10-yl)-phenyl ester

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

BAS 04085762 [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: 622.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.3±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 119.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2890.97
    ACD/KOC (pH 5.5): 10447.46
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2890.97
    ACD/KOC (pH 7.4): 10447.46
    Polar Surface Area: 72 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 328.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  3.483
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16781 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.729E-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)         :   0.7564
   Biowin2 (Non-Linear Model)     :   0.5189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0872  (months      )
   Biowin4 (Primary Survey Model) :   3.2368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2665
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2303
 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):  5.57E-008 Pa (4.18E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.8 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.3107 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 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    :  4.999E+004
      Log Koc:  4.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.158E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.207  days   
  Kb Half-Life at pH 7:     112.068  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.869 (BCF = 73.94)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.435E+009  hours   (1.848E+008 days)
    Half-Life from Model Lake : 4.839E+010  hours   (2.016E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00346         0.73         1000       
   Water     8.6             1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  7.21            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement