ChemSpider 2D Image | 4-(4-sec-Butoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione | C21H27NO3

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

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID12548700

More details:






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

2,5(1H,3H)-Quinolinedione, 4,6,7,8-tetrahydro-7,7-dimethyl-4-[4-(1-methylpropoxy)phenyl]- [ACD/Index Name]
4-(4-sec-Butoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-chinolindion [German] [ACD/IUPAC Name]
4-(4-sec-Butoxyphényl)-7,7-diméthyl-4,6,7,8-tétrahydro-2,5(1H,3H)-quinoléinedione [French] [ACD/IUPAC Name]
4-(4-sec-Butoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione [ACD/IUPAC Name]
4-(4-sec-Butoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
4-(4-butan-2-yloxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
4-(4-sec-Butoxy-phenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-1H,3H-quinoline-2,5-dione
4-[4-(butan-2-yloxy)phenyl]-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
7,7-dimethyl-4-[4-(methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
886629-14-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 534.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 728.25
ACD/KOC (pH 5.5): 3894.25
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 728.25
ACD/KOC (pH 7.4): 3894.25
Polar Surface Area: 55 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 299.7±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  1.393
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6848 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]:  6.676E-011 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)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0228  (months      )
   Biowin4 (Primary Survey Model) :   3.3935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2862
   Biowin6 (MITI Non-Linear Model):   0.1160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5612
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3948 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+004
      Log Koc:  4.064 

 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 = 2.636 (BCF = 432.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.62E+007  hours   (6.752E+005 days)
    Half-Life from Model Lake : 1.768E+008  hours   (7.366E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.0141          3.19         1000       
   Water     8.77            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  5.82            1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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