ChemSpider 2D Image | 3,3,6,6-Tetramethyl-9-(3-nitrophenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione | C23H25NO5

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

  • Molecular FormulaC23H25NO5
  • Average mass395.448 Da
  • Monoisotopic mass395.173279 Da
  • ChemSpider ID293076

More details:

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

1H-Xanthene-1,8(2H)-dione, 3,4,5,6,7,9-hexahydro-3,3,6,6-tetramethyl-9-(3-nitrophenyl)- [ACD/Index Name]
3,3,6,6-Tetramethyl-9-(3-nitrophenyl)-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
3,3,6,6-Tetramethyl-9-(3-nitrophenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
3,3,6,6-Tétraméthyl-9-(3-nitrophényl)-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
3,3,6,6-tetramethyl-9-(3-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione
40588-50-9 [RN]
9-{3-nitrophenyl}-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
MFCD00345736
MLS003116000

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

AG-205/09848036 [DBID]
BIM-0011214.P001 [DBID]
CBMicro_011327 [DBID]
ChemDiv1_010859 [DBID]
NSC320211 [DBID]
ZINC01022474 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 211.3±32.1 °C
Index of Refraction: 1.601
Molar Refractivity: 106.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1167.58
ACD/KOC (pH 5.5): 5459.62
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1167.58
ACD/KOC (pH 7.4): 5459.62
Polar Surface Area: 89 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 310.1±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.1034
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061093 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.542E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -10.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0094
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6804  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3186
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0138
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 15.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9860 E-12 cm3/molecule-sec
      Half-Life =     2.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.879E+004
      Log Koc:  4.589 

 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 = 2.165 (BCF = 146.4)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.391E+009  hours   (9.962E+007 days)
    Half-Life from Model Lake : 2.608E+010  hours   (1.087E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       6.4e-005        51.5         1000       
   Water     3.2             4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  10.1            3.89e+004    0          
     Persistence Time: 9.05e+003 hr

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