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ChemSpider 2D Image | 1-Hydroxy-3-(2-naphthylmethoxy)-9H-xanthen-9-one | C24H16O4

1-Hydroxy-3-(2-naphthylmethoxy)-9H-xanthen-9-one

  • Molecular FormulaC24H16O4
  • Average mass368.381 Da
  • Monoisotopic mass368.104858 Da
  • ChemSpider ID4852510

More details:

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

1-Hydroxy-3-(2-naphthylmethoxy)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1-Hydroxy-3-(2-naphthylmethoxy)-9H-xanthen-9-one [ACD/IUPAC Name]
1-Hydroxy-3-(2-naphtylméthoxy)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 1-hydroxy-3-(2-naphthalenylmethoxy)- [ACD/Index Name]
1-hydroxy-3-(2-naphthylmethoxy)xanthen-9-one
1-hydroxy-3-(naphthalen-2-ylmethoxy)-9H-xanthen-9-one
1-hydroxy-3-(naphthalen-2-ylmethoxy)xanthen-9-one
1-Hydroxy-3-(naphthalen-2-ylmethoxy)-xanthen-9-one
896849-36-8 [RN]

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

ZINC05396560 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 619.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 222.2±25.0 °C
    Index of Refraction: 1.715
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8196.54
    ACD/KOC (pH 5.5): 21715.08
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 1695.25
    ACD/KOC (pH 7.4): 4491.22
    Polar Surface Area: 56 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 270.9±3.0 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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  0.001211
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9586
   Biowin2 (Non-Linear Model)     :   0.9388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2397
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3670
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 16.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  6.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.5101 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.676 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.023E+006
      Log Koc:  6.010 

 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 = 3.827 (BCF = 6712)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.523E+007  hours   (3.968E+006 days)
    Half-Life from Model Lake : 1.039E+009  hours   (4.329E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0141          0.989        1000       
   Water     2.07            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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