ChemSpider 2D Image | 3-(1,3-Benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl 3-methoxybenzoate | C24H15NO6

3-(1,3-Benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl 3-methoxybenzoate

  • Molecular FormulaC24H15NO6
  • Average mass413.379 Da
  • Monoisotopic mass413.089935 Da
  • ChemSpider ID1078131

More details:

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

3-(1,3-Benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl 3-methoxybenzoate [ACD/IUPAC Name]
3-(1,3-Benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl-3-methoxybenzoat [German] [ACD/IUPAC Name]
3-Méthoxybenzoate de 3-(1,3-benzoxazol-2-yl)-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-, 3-(2-benzoxazolyl)-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl] 3-methoxybenzoate
3-(benzo[d]oxazol-2-yl)-2-oxo-2H-chromen-7-yl 3-methoxybenzoate
3-benzoxazol-2-yl-2-oxochromen-7-yl 3-methoxybenzoate
3-Methoxy-benzoic acid 3-benzooxazol-2-yl-2-oxo-2H-chromen-7-yl ester
610760-30-0 [RN]
MFCD03660597

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

ZINC01105767 [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: 643.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.9±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3274.71
    ACD/KOC (pH 5.5): 11422.26
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3274.80
    ACD/KOC (pH 7.4): 11422.58
    Polar Surface Area: 88 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 296.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-013  (Modified Grain method)
    Subcooled liquid VP: 2.04E-010 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):  0.1953
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -12.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0310
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4620
   Biowin6 (MITI Non-Linear Model):   0.1390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1550
 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):  2.72E-008 Pa (2.04E-010 mm Hg)
  Log Koa (Koawin est  ): 17.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  7.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7199 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.468E+005
      Log Koc:  5.392 

 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 = 3.008 (BCF = 1018)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+011  hours   (8.873E+009 days)
    Half-Life from Model Lake : 2.323E+012  hours   (9.68E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.000264        0.898        1000       
   Water     8.98            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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