ChemSpider 2D Image | 4-(4-Isopropoxy-3-methoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione | C21H27NO4

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

  • Molecular FormulaC21H27NO4
  • Average mass357.443 Da
  • Monoisotopic mass357.194000 Da
  • ChemSpider ID2413997

More details:

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

2,5(1H,3H)-Quinolinedione, 4,6,7,8-tetrahydro-4-[3-methoxy-4-(1-methylethoxy)phenyl]-7,7-dimethyl- [ACD/Index Name]
4-(4-Isopropoxy-3-methoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-chinolindion [German] [ACD/IUPAC Name]
4-(4-Isopropoxy-3-méthoxyphényl)-7,7-diméthyl-4,6,7,8-tétrahydro-2,5(1H,3H)-quinoléinedione [French] [ACD/IUPAC Name]
4-(4-Isopropoxy-3-methoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione [ACD/IUPAC Name]
4-(4-Isopropoxy-3-methoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
4-(4-Isopropoxy-3-methoxy-phenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-1H,3H-quinoline-2,5-dione
4-[3-methoxy-4-(propan-2-yloxy)phenyl]-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
847508-11-6 [RN]
MFCD06752896

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

BAS 12520141 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 540.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.7±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 98.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 307.65
    ACD/KOC (pH 5.5): 2101.65
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 307.65
    ACD/KOC (pH 7.4): 2101.65
    Polar Surface Area: 65 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 305.3±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  9.913
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0916 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       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]:  4.161E-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)         :   0.9289
   Biowin2 (Non-Linear Model)     :   0.9713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9293  (months      )
   Biowin4 (Primary Survey Model) :   3.4475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3766
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3933
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8014 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4362
      Log Koc:  3.640 

 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 = 1.780 (BCF = 60.28)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  2.66E+008  hours   (1.108E+007 days)
    Half-Life from Model Lake : 2.902E+009  hours   (1.209E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00233         1.27         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.435           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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