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Search term: BXRXNZCGYOFYMZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00221834 | C24H16O4

MFCD00221834

  • Molecular FormulaC24H16O4
  • Average mass368.381 Da
  • Monoisotopic mass368.104858 Da
  • ChemSpider ID895561

More details:

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

1,5-Naphthalenediol, dibenzoate [ACD/Index Name]
1,5-Naphthalenediyl dibenzoate [ACD/IUPAC Name]
1,5-Naphthalindiyl-dibenzoat [German] [ACD/IUPAC Name]
5-(benzoyloxy)-1-naphthyl benzoate
Dibenzoate de 1,5-naphtalènediyle [French] [ACD/IUPAC Name]
MFCD00221834
(5-Benzoyloxynaphthalen-1-yl) benzoate
1,5-dibenzoyloxy naphthalene
97971-65-8 [RN]
naphthalene-1,5-diyl dibenzoate

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

AE-848/30542055 [DBID]
ZINC00716192 [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: 561.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 289.7±21.0 °C
    Index of Refraction: 1.661
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.19
    ACD/LogD (pH 5.5): 5.86
    ACD/BCF (pH 5.5): 16838.04
    ACD/KOC (pH 5.5): 36877.95
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16838.04
    ACD/KOC (pH 7.4): 36877.95
    Polar Surface Area: 53 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 290.4±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  0.1505
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.216E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -6.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1767
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4351
   Biowin6 (MITI Non-Linear Model):   0.2150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0893
 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):  9.01E-006 Pa (6.76E-008 mm Hg)
  Log Koa (Koawin est  ): 12.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9176 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.999E+005
      Log Koc:  5.301 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.161E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.830  days   
  Kb Half-Life at pH 7:      98.300  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.360 (BCF = 2291)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.771E+005  hours   (1.571E+004 days)
    Half-Life from Model Lake : 4.114E+006  hours   (1.714E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.112           12.9         1000       
   Water     7.61            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  30.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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