ChemSpider 2D Image | 7,7-Dimethyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione | C20H25NO5

7,7-Dimethyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione

  • Molecular FormulaC20H25NO5
  • Average mass359.416 Da
  • Monoisotopic mass359.173279 Da
  • ChemSpider ID2268773

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-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
7,7-Dimethyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-chinolindion [German] [ACD/IUPAC Name]
7,7-Diméthyl-4-(3,4,5-triméthoxyphényl)-4,6,7,8-tétrahydro-2,5(1H,3H)-quinoléinedione [French] [ACD/IUPAC Name]
7,7-Dimethyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione [ACD/IUPAC Name]
7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
7,7-Dimethyl-4-(3,4,5-trimethoxy-phenyl)-4,6,7,8-tetrahydro-1H,3H-quinoline-2,5-dione
7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione

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

BAS 12519826 [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: 545.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.0±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.31
ACD/KOC (pH 5.5): 490.69
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.31
ACD/KOC (pH 7.4): 490.69
Polar Surface Area: 74 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 294.1±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-011  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  74.94
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.699 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]:  3.250E-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)         :   1.0599
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8669  (months      )
   Biowin4 (Primary Survey Model) :   3.5218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6084
   Biowin6 (MITI Non-Linear Model):   0.3882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9540
 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):  9.2E-007 Pa (6.9E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.1614 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.686 Min
   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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4887
      Log Koc:  3.689 

 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 = 0.977 (BCF = 9.491)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.415E+009  hours   (1.423E+008 days)
    Half-Life from Model Lake : 3.726E+010  hours   (1.552E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.000402        0.739        1000       
   Water     19.6            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  0.0984          1.3e+004     0          
     Persistence Time: 2.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement