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ChemSpider 2D Image | 3-[2,3-Dihydro-2,2-dimethylbenzofuran-7-yl]-5-methoxy-1,3,4-oxadiazol-2(3H)-one | C13H14N2O4

3-[2,3-Dihydro-2,2-dimethylbenzofuran-7-yl]-5-methoxy-1,3,4-oxadiazol-2(3H)-one

  • Molecular FormulaC13H14N2O4
  • Average mass262.261 Da
  • Monoisotopic mass262.095367 Da
  • ChemSpider ID118058

More details:

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

1,3,4-Oxadiazol-2(3H)-one, 3-(2,3-dihydro-2,2-dimethyl-7-benzofuranyl)-5-methoxy- [ACD/Index Name]
3-(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-1,3,4-oxadiazol-2(3H)-on [German] [ACD/IUPAC Name]
3-(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-1,3,4-oxadiazol-2(3H)-one [ACD/IUPAC Name]
3-(2,2-Diméthyl-2,3-dihydro-1-benzofuran-7-yl)-5-méthoxy-1,3,4-oxadiazol-2(3H)-one [French] [ACD/IUPAC Name]
3-[2,3-Dihydro-2,2-dimethylbenzofuran-7-yl]-5-methoxy-1,3,4-oxadiazol-2(3H)-one
1,3,4-OXADIAZOL-2(3H)-ONE,3-(2,3-DIHYDRO-2,2-DIMETHYL-7-BENZOFURANYL) -5-METHOXY-
3-(2,3-dihydro-2,2-dimethylbenzofuran-7-yl)-5-methoxy-1,3,4-oxadiazol-2(3H)-one
82277-78-9 [RN]
86971-00-8 [RN]
DBOX

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

Density: 1.4±0.1 g/cm3
Boiling Point: 337.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 157.9±30.7 °C
Index of Refraction: 1.615
Molar Refractivity: 66.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.01
ACD/KOC (pH 5.5): 241.89
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.01
ACD/KOC (pH 7.4): 241.89
Polar Surface Area: 60 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 191.4±7.0 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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-007  (Modified Grain method)
    Subcooled liquid VP: 8.38E-006 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):  1563
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.396E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.5955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1649
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0331
 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):  0.00112 Pa (8.38E-006 mm Hg)
  Log Koa (Koawin est  ): 9.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0884 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.0822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5620 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.02
      Log Koc:  1.699 

 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 = 0.302 (BCF = 2.006)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.861E+006  hours   (3.692E+005 days)
    Half-Life from Model Lake : 9.667E+007  hours   (4.028E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00145         8.4          1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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