ChemSpider 2D Image | MFCD03414628 | C27H28O4

MFCD03414628

  • Molecular FormulaC27H28O4
  • Average mass416.509 Da
  • Monoisotopic mass416.198761 Da
  • ChemSpider ID3585797

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-(5-phenyl-2-furanyl)- [ACD/Index Name]
3,3,6,6-Tetramethyl-9-(5-phenyl-2-furyl)-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
3,3,6,6-Tetramethyl-9-(5-phenyl-2-furyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
3,3,6,6-Tétraméthyl-9-(5-phényl-2-furyl)-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
MFCD03414628
3,3,6,6-TETRA-ME-9-(5-PH-2-FURYL)3,4,5,6,7,9-HEXAHYDRO-1H-XANTHENE-1,8(2H)-DIONE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.9±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 117.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6180.95
ACD/KOC (pH 5.5): 17998.20
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6180.95
ACD/KOC (pH 7.4): 17998.20
Polar Surface Area: 57 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 339.8±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-011  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.001096
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4325
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1691
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8679
 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):  5.28E-007 Pa (3.96E-009 mm Hg)
  Log Koa (Koawin est  ): 15.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68 
       Octanol/air (Koa) model:  857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3411 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.889E+005
      Log Koc:  5.838 

 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 = 3.179 (BCF = 1509)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+008  hours   (5.269E+006 days)
    Half-Life from Model Lake : 1.379E+009  hours   (5.747E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00275         4.4          1000       
   Water     1.11            4.32e+003    1000       
   Soil      57.2            8.64e+003    1000       
   Sediment  41.7            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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