ChemSpider 2D Image | 2-(2-Furyl)-1,3-benzoxazole | C11H7NO2

2-(2-Furyl)-1,3-benzoxazole

  • Molecular FormulaC11H7NO2
  • Average mass185.179 Da
  • Monoisotopic mass185.047684 Da
  • ChemSpider ID816656

More details:

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

2-(2-Furyl)-1,3-benzoxazol [German] [ACD/IUPAC Name]
2-(2-Furyl)-1,3-benzoxazole [ACD/IUPAC Name]
2-(2-Furyl)-1,3-benzoxazole [French] [ACD/IUPAC Name]
2-(Furan-2-yl)benzo[d]oxazole
881-60-7 [RN]
Benzoxazole, 2-(2-furanyl)- [ACD/Index Name]
[881-60-7] [RN]
2-(2-furyl)benzoxazole
2-(furan-2-yl)-1,3-benzoxazole
2-FURAN-2-YL-BENZOOXAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/15448051 [DBID]
ZINC00532763 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 270.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 114.8±13.8 °C
Index of Refraction: 1.613
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.15
ACD/KOC (pH 5.5): 691.85
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.15
ACD/KOC (pH 7.4): 691.88
Polar Surface Area: 39 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 147.6±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    Subcooled liquid VP: 0.000717 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):  190.4
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -5.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6594
   Biowin2 (Non-Linear Model)     :   0.5937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7899  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2187
   Biowin6 (MITI Non-Linear Model):   0.1214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.0956 Pa (0.000717 mm Hg)
  Log Koa (Koawin est  ): 8.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-005 
       Octanol/air (Koa) model:  8.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00113 
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  0.00642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9934 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+004
      Log Koc:  4.310 

 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 = 1.496 (BCF = 31.35)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+004  hours   (631.2 days)
    Half-Life from Model Lake : 1.654E+005  hours   (6890 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.227           2.99         1000       
   Water     23.8            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.301           3.24e+003    0          
     Persistence Time: 507 hr

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