ChemSpider 2D Image | naphthalene 1,2-oxide | C10H8O

naphthalene 1,2-oxide

  • Molecular FormulaC10H8O
  • Average mass144.170 Da
  • Monoisotopic mass144.057510 Da
  • ChemSpider ID97165

More details:






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

17180-88-0 [RN]
1a,7b-Dihydronaphth(1,2-b)oxirene
1a,7b-Dihydronaphth[1,2-b]oxirene
1a,7b-Dihydronaphtho[1,2-b]oxiren [German] [ACD/IUPAC Name]
1a,7b-Dihydronaphtho[1,2-b]oxirene [ACD/IUPAC Name]
1a,7b-Dihydronaphto[1,2-b]oxirène [French] [ACD/IUPAC Name]
Naphth(1,2-b)oxirene, 1a,7b-dihydro-
Naphth[1,2-b]oxirene, 1a,7b-dihydro- [ACD/Index Name]
naphthalene 1,2-oxide
"NAPHTHALENE 1,2-OXIDE"
More...

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

1342398 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 264.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 109.4±17.7 °C
Index of Refraction: 1.627
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.31
ACD/KOC (pH 5.5): 278.89
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.31
ACD/KOC (pH 7.4): 278.89
Polar Surface Area: 13 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 119.4±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.103  (Modified Grain method)
    Subcooled liquid VP: 0.105 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):  1009
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -3.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3315
   Biowin2 (Non-Linear Model)     :   0.0781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3326
   Biowin6 (MITI Non-Linear Model):   0.2548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1226
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 6.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  3.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  3.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3313 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.093 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.6
      Log Koc:  2.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.112E+003  L/mol-sec
  Ka Half-Life at pH 7:       1.731  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.014 (BCF = 10.34)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      272.7  hours   (11.36 days)
    Half-Life from Model Lake :       3075  hours   (128.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           1.36         1000       
   Water     29.6            360          1000       
   Soil      70.1            720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 425 hr




                    

Click to predict properties on the Chemicalize site






Advertisement