ChemSpider 2D Image | naphth[1,2-d]oxazol-2-ol | C11H7NO2

naphth[1,2-d]oxazol-2-ol

  • Molecular FormulaC11H7NO2
  • Average mass185.179 Da
  • Monoisotopic mass185.047684 Da
  • ChemSpider ID2933360

More details:

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

1H,2H-naphtho[1,2-d][1,3]oxazol-2-one
1H-naphtho[1,2-d][1,3]oxazol-2-one
Naphth[1,2-d]oxazol-2(1H)-one [ACD/Index Name]
naphth[1,2-d]oxazol-2-ol
Naphtho[1,2-d][1,3]oxazol-2(1H)-on [German] [ACD/IUPAC Name]
Naphtho[1,2-d][1,3]oxazol-2(1H)-one [ACD/IUPAC Name]
Naphto[1,2-d][1,3]oxazol-2(1H)-one [French] [ACD/IUPAC Name]
78324-71-7 [RN]
MFCD00464297 [MDL number]
naphtho[1,2-d][1,3]oxazol-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04015378 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 38 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 136.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-006  (Modified Grain method)
    Subcooled liquid VP: 3.62E-005 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):  800.8
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -6.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7389
   Biowin2 (Non-Linear Model)     :   0.8004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7742  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1670
   Biowin6 (MITI Non-Linear Model):   0.1570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.00483 Pa (3.62E-005 mm Hg)
  Log Koa (Koawin est  ): 8.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000622 
       Octanol/air (Koa) model:  0.000221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.022 
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5521 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182
      Log Koc:  2.260 

 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 = 0.934 (BCF = 8.584)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+005  hours   (9273 days)
    Half-Life from Model Lake : 2.428E+006  hours   (1.012E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0266          2.28         1000       
   Water     22.5            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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