ChemSpider 2D Image | MFCD00521197 | C17H12O3

MFCD00521197

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID10466978

More details:

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

1,4-Naphthalenedione, 2-hydroxy-3-(phenylmethyl)- [ACD/Index Name]
15451-41-9 [RN]
2-Benzyl-3-hydroxy-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Benzyl-3-hydroxy-1,4-naphthoquinone [ACD/IUPAC Name]
2-Benzyl-3-hydroxy-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-Benzyl-3-hydroxynaphthalene-1,4-dione
2-BENZYL-3-HYDROXYNAPHTHOQUINONE
MFCD00521197
1,4-Naphthalenedione,2-hydroxy-3-(phenylmethyl)-
39080-52-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 453.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 242.2±25.2 °C
Index of Refraction: 1.685
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 24.64
ACD/KOC (pH 5.5): 211.44
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.60
Polar Surface Area: 54 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 193.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  50.83
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9019 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.073E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9769
   Biowin2 (Non-Linear Model)     :   0.8634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3408
   Biowin6 (MITI Non-Linear Model):   0.1860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5774
 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):  7.04E-007 Pa (5.28E-009 mm Hg)
  Log Koa (Koawin est  ): 10.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1433 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.372 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.09
      Log Koc:  1.757 

 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 = 0.793 (BCF = 6.215)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.09E+006  hours   (1.288E+005 days)
    Half-Life from Model Lake : 3.371E+007  hours   (1.405E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.154           8.34         1000       
   Water     15.7            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.382           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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