ChemSpider 2D Image | 4-(3-Ethoxy-4-isopropoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione | C22H29NO4

4-(3-Ethoxy-4-isopropoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione

  • Molecular FormulaC22H29NO4
  • Average mass371.470 Da
  • Monoisotopic mass371.209656 Da
  • ChemSpider ID12554270

More details:

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

2,5(1H,3H)-Quinolinedione, 4-[3-ethoxy-4-(1-methylethoxy)phenyl]-4,6,7,8-tetrahydro-7,7-dimethyl- [ACD/Index Name]
4-(3-Ethoxy-4-isopropoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-chinolindion [German] [ACD/IUPAC Name]
4-(3-Éthoxy-4-isopropoxyphényl)-7,7-diméthyl-4,6,7,8-tétrahydro-2,5(1H,3H)-quinoléinedione [French] [ACD/IUPAC Name]
4-(3-Ethoxy-4-isopropoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione [ACD/IUPAC Name]
4-(3-Ethoxy-4-isopropoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
4-(3-Ethoxy-4-isopropoxy-phenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-1H,3H-quinoline-2,5-dione
4-(3-ethoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
4-[3-ethoxy-4-(methylethoxy)phenyl]-7,7-dimethyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
4-[3-ethoxy-4-(propan-2-yloxy)phenyl]-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
847510-26-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 549.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.4±30.1 °C
    Index of Refraction: 1.557
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 596.85
    ACD/KOC (pH 5.5): 3377.28
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 596.85
    ACD/KOC (pH 7.4): 3377.28
    Polar Surface Area: 65 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 321.5±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-011  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  2.159
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3745 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.648E-012 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)         :   0.9222
   Biowin2 (Non-Linear Model)     :   0.9652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8983  (months      )
   Biowin4 (Primary Survey Model) :   3.4273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3843
   Biowin6 (MITI Non-Linear Model):   0.1577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3673
 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):  7.2E-007 Pa (5.4E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9508 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8046
      Log Koc:  3.906 

 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 = 2.300 (BCF = 199.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.305E+008  hours   (5.437E+006 days)
    Half-Life from Model Lake : 1.423E+009  hours   (5.931E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00856         2.54         1000       
   Water     9.22            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.16            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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