ChemSpider 2D Image | 9-Phenyl-2,3,4,9-tetrahydro-1H-xanthene | C19H18O

9-Phenyl-2,3,4,9-tetrahydro-1H-xanthene

  • Molecular FormulaC19H18O
  • Average mass262.346 Da
  • Monoisotopic mass262.135773 Da
  • ChemSpider ID2377910

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

1H-Xanthene, 2,3,4,9-tetrahydro-9-phenyl- [ACD/Index Name]
9-Phenyl-2,3,4,9-tetrahydro-1H-xanthen [German] [ACD/IUPAC Name]
9-Phenyl-2,3,4,9-tetrahydro-1H-xanthene [ACD/IUPAC Name]
9-Phényl-2,3,4,9-tétrahydro-1H-xanthène [French] [ACD/IUPAC Name]
(9R)-9-Phenyl-2,3,4,9-tetrahydro-1H-xanthene [ACD/IUPAC Name]
81635-46-3 [RN]
9-phenyl-5,6,7,8-tetrahydroxanthene
AC1MK4CM
AGN-PC-0KA93C
MolPort-001-953-375
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01044795 [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: 387.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 186.3±23.6 °C
    Index of Refraction: 1.633
    Molar Refractivity: 81.0±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10675.14
    ACD/KOC (pH 5.5): 26613.31
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10675.14
    ACD/KOC (pH 7.4): 26613.31
    Polar Surface Area: 9 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 47.6±5.0 dyne/cm
    Molar Volume: 226.7±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-006  (Modified Grain method)
    Subcooled liquid VP: 3.24E-005 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):  0.3855
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -2.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9373
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2700
   Biowin6 (MITI Non-Linear Model):   0.1922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1880
 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):  0.00432 Pa (3.24E-005 mm Hg)
  Log Koa (Koawin est  ): 7.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  0.000864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.5670 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   240.296844 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.867 Min
   Fraction sorbed to airborne particulates (phi): 0.0386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.827E+005
      Log Koc:  5.262 

 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 = 3.555 (BCF = 3587)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000188 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.697  hours
    Half-Life from Model Lake :      208.9  hours   (8.703 days)

 Removal In Wastewater Treatment:
    Total removal:              88.78  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.51  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00399         0.107        1000       
   Water     6.06            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  41              8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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