ChemSpider 2D Image | 2-Methylnaphth(2,3-d)oxazole | C12H9NO

2-Methylnaphth(2,3-d)oxazole

  • Molecular FormulaC12H9NO
  • Average mass183.206 Da
  • Monoisotopic mass183.068420 Da
  • ChemSpider ID124136

More details:

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

20686-66-2 [RN]
2-Methylnaphth(2,3-d)oxazole
2-METHYLNAPHTH[2,3-D]OXAZOLE
2-Methylnaphtho[2,3-d][1,3]oxazol [German] [ACD/IUPAC Name]
2-Methylnaphtho[2,3-d][1,3]oxazole [ACD/IUPAC Name]
2-Methylnaphtho[2,3-d]oxazole
2-Methyl-naphtho[2,3-d]oxazole
2-Méthylnaphto[2,3-d][1,3]oxazole [French] [ACD/IUPAC Name]
Naphth[2,3-d]oxazole, 2-methyl- [ACD/Index Name]
[20686-66-2] [RN]
More...

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

BAS 00107568 [DBID]
ZINC00370129 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 321.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 131.1±15.2 °C
Index of Refraction: 1.687
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.90
ACD/KOC (pH 5.5): 959.51
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.95
ACD/KOC (pH 7.4): 959.94
Polar Surface Area: 26 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 150.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000104  (Modified Grain method)
    Subcooled liquid VP: 0.000546 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):  4.741
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.288E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -5.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7150
   Biowin2 (Non-Linear Model)     :   0.7279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2579
   Biowin6 (MITI Non-Linear Model):   0.1499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  0.0728 Pa (0.000546 mm Hg)
  Log Koa (Koawin est  ): 8.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-005 
       Octanol/air (Koa) model:  0.000223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.0176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7996 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.792E+004
      Log Koc:  4.253 

 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 = 1.950 (BCF = 89.16)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+004  hours   (446.3 days)
    Half-Life from Model Lake :  1.17E+005  hours   (4873 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.279           16.2         1000       
   Water     14.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.929           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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