ChemSpider 2D Image | naphthalene | C10H6

naphthalene

  • Molecular FormulaC10H6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10653058

More details:

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

Density:
Boiling Point: 221.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.9±0.8 kJ/mol
Flash Point: 77.2±8.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.51
ACD/KOC (pH 5.5): 1618.10
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.51
ACD/KOC (pH 7.4): 1618.10
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.17
    Log Kow (Exper. database match) =  3.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0404  (Modified Grain method)
    MP  (exp database):  80.2 deg C
    BP  (exp database):  217.9 deg C
    VP  (exp database):  8.50E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.299 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  142.1
       log Kow used: 3.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  31 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.923 mg/L
    Wat Sol (Exper. database match) =  31.00
       Exper. Ref:  PEARLMAN,RS ET AL. (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-004  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
   Exper Database: 4.40E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.795E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (exp database)
  Log Kaw used:  -1.745  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.045
      Log Koa (experimental database):  5.190

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0057
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3966
   Biowin6 (MITI Non-Linear Model):   0.4468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1909
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7451
     BioHC Half-Life (days)     :   5.5599

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  39.9 Pa (0.299 mm Hg)
  Log Koa (Exp database): 5.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-008 
       Octanol/air (Koa) model:  3.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-006 
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  3.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6000 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 1.841 (BCF = 69.34)
       log Kow used: 3.30 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00044 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.662  hours
    Half-Life from Model Lake :        124  hours   (5.165 days)

 Removal In Wastewater Treatment:
    Total removal:              23.60  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     8.33  percent
    Total to Air:               15.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            11.9         1000       
   Water     12.8            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 795 hr

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