ChemSpider 2D Image | 9-(1,3-Dimethyl-1H-pyrazol-4-yl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione | C29H35N3O3

9-(1,3-Dimethyl-1H-pyrazol-4-yl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione

  • Molecular FormulaC29H35N3O3
  • Average mass473.607 Da
  • Monoisotopic mass473.267853 Da
  • ChemSpider ID1021370

More details:






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

1,8(2H,5H)-Acridinedione, 9-(1,3-dimethyl-1H-pyrazol-4-yl)-3,4,6,7,9,10-hexahydro-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl- [ACD/Index Name]
9-(1,3-Dimethyl-1H-pyrazol-4-yl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
9-(1,3-Dimethyl-1H-pyrazol-4-yl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
9-(1,3-Diméthyl-1H-pyrazol-4-yl)-10-(4-méthoxyphényl)-3,3,6,6-tétraméthyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
9-(1,3-Dimethyl-1H-pyrazol-4-yl)-10-(4-methoxy-phenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione
9-(1,3-Dimethyl-1H-pyrazol-4-yl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
404921-55-7 [RN]
9-(1,3-dimethylpyrazol-4-yl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
9-(1,3-dimethylpyrazol-4-yl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-quinone
C29H35N3O3

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

MLS000589716 [DBID]
SMR000219462 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 636.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.7±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 137.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1993.76
ACD/KOC (pH 5.5): 8006.75
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1994.48
ACD/KOC (pH 7.4): 8009.67
Polar Surface Area: 64 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 388.3±7.0 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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-013  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.01214
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013128 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 :   7.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -12.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2039
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4652  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0616
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4008
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 18.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  4.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.7560 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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    :  9999
      Log Koc:  4.000 

 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 = 3.753 (BCF = 5667)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+011  hours   (6.859E+009 days)
    Half-Life from Model Lake : 1.796E+012  hours   (7.483E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       8.49e-005       0.586        1000       
   Water     1.5             4.32e+003    1000       
   Soil      64.2            8.64e+003    1000       
   Sediment  34.2            3.89e+004    0          
     Persistence Time: 1.21e+004 hr




                    

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