ChemSpider 2D Image | 2-Benzyl-1,4-naphthoquinone | C17H12O2

2-Benzyl-1,4-naphthoquinone

  • Molecular FormulaC17H12O2
  • Average mass248.276 Da
  • Monoisotopic mass248.083725 Da
  • ChemSpider ID2283753

More details:

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

1,4-Naphthalenedione, 2-(phenylmethyl)- [ACD/Index Name]
2-(Phenylmethyl)-1,4-naphthalenedione
2-Benzyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Benzyl-1,4-naphthoquinone [ACD/IUPAC Name]
2-Benzyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-benzylnaphthalene-1,4-dione
33440-68-5 [RN]
1,4-NAPHTHALENEDIONE,2-(PHENYLMETHYL)-
2-Benzyl-[1,4]naphthoquinone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 422.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 157.8±25.7 °C
Index of Refraction: 1.645
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 282.49
ACD/KOC (pH 5.5): 1977.12
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.49
ACD/KOC (pH 7.4): 1977.12
Polar Surface Area: 34 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 198.8±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
    Subcooled liquid VP: 7.84E-006 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):  10.95
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8258
   Biowin2 (Non-Linear Model)     :   0.7218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2334
   Biowin6 (MITI Non-Linear Model):   0.1203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7837
 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):  0.00105 Pa (7.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0939 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1735 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.474 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): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1118
      Log Koc:  3.049 

 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 = 1.475 (BCF = 29.87)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.705E+006  hours   (1.544E+005 days)
    Half-Life from Model Lake : 4.042E+007  hours   (1.684E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00202         9.24         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.17            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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