ChemSpider 2D Image | 9-(4-Dimethylamino-phenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione | C21H23NO3

9-(4-Dimethylamino-phenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID565803

More details:

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

1H-Xanthene-1,8(2H)-dione, 9-[4-(dimethylamino)phenyl]-3,4,5,6,7,9-hexahydro- [ACD/Index Name]
9-(4-Dimethylamino-phenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
9-[4-(Dimethylamino)phenyl]-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-[4-(Dimethylamino)phenyl]-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-[4-(Diméthylamino)phényl]-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
113535-16-3 [RN]
1H-Xanthene-1,8(2H)-dione,9-[4-(dimethylamino)phenyl]-3,4,5,6,7,9-hexahydro-
9-(4-(dimethylamino)phenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
9-[4-(dimethylamino)phenyl]-2,3,4,5,6,7-hexahydroxanthene-1,8-dione
9-[4-(dimethylamino)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03771946 [DBID]
MLS000031506 [DBID]
SMR000012555 [DBID]
ZINC04093008 [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: 549.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.0±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 94.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 119.73
    ACD/KOC (pH 5.5): 1025.22
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.65
    ACD/KOC (pH 7.4): 1187.29
    Polar Surface Area: 47 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 52.0±5.0 dyne/cm
    Molar Volume: 271.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-007 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):  4.354
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.338 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.519E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1026
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0702  (months      )
   Biowin4 (Primary Survey Model) :   2.9502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0027
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6221
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  6.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.4513 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.537 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.8
      Log Koc:  2.250 

 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 = 2.211 (BCF = 162.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+008  hours   (7.444E+006 days)
    Half-Life from Model Lake : 1.949E+009  hours   (8.12E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000226        0.464        1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.54            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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