ChemSpider 2D Image | 9-[4-(Heptyloxy)phenyl]-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione | C30H40O4

9-[4-(Heptyloxy)phenyl]-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

  • Molecular FormulaC30H40O4
  • Average mass464.636 Da
  • Monoisotopic mass464.292664 Da
  • ChemSpider ID1432374

More details:

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

1H-Xanthene-1,8(2H)-dione, 9-[4-(heptyloxy)phenyl]-3,4,5,6,7,9-hexahydro-3,3,6,6-tetramethyl- [ACD/Index Name]
9-[4-(Heptyloxy)phenyl]-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-[4-(Heptyloxy)phenyl]-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-[4-(Heptyloxy)phényl]-3,3,6,6-tétraméthyl-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
799776-94-6 [RN]
9-(4-heptoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
9-(4-Heptyloxy-phenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 594.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 250.5±30.2 °C
    Index of Refraction: 1.557
    Molar Refractivity: 134.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.26
    ACD/LogD (pH 5.5): 7.67
    ACD/BCF (pH 5.5): 398531.31
    ACD/KOC (pH 5.5): 355126.91
    ACD/LogD (pH 7.4): 7.67
    ACD/BCF (pH 7.4): 398531.31
    ACD/KOC (pH 7.4): 355126.91
    Polar Surface Area: 53 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 44.3±5.0 dyne/cm
    Molar Volume: 417.5±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) =  8.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.0001697
       log Kow used: 8.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0363e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.02  (KowWin est)
  Log Kaw used:  -8.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5218
   Biowin2 (Non-Linear Model)     :   0.0632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7937  (months      )
   Biowin4 (Primary Survey Model) :   3.0352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1552
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8631
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  1.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6363 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.425E+005
      Log Koc:  5.974 

 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 = 2.570 (BCF = 371.3)
       log Kow used: 8.02 (estimated)

 Volatilization from Water:
    Henry LC:  4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.155E+007  hours   (1.315E+006 days)
    Half-Life from Model Lake : 3.442E+008  hours   (1.434E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0293          7.01         1000       
   Water     1.27            1.44e+003    1000       
   Soil      36.6            2.88e+003    1000       
   Sediment  62.1            1.3e+004     0          
     Persistence Time: 5.42e+003 hr

    Click to predict properties on the Chemicalize site


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