ChemSpider 2D Image | 3,3'-(1-Oxo-1,3-propanediyl)bis(1,3-benzoxazol-2(3H)-one) | C17H12N2O5

3,3'-(1-Oxo-1,3-propanediyl)bis(1,3-benzoxazol-2(3H)-one)

  • Molecular FormulaC17H12N2O5
  • Average mass324.288 Da
  • Monoisotopic mass324.074615 Da
  • ChemSpider ID566958

More details:

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

19747-15-0 [RN]
2(3H)-Benzoxazolone, 3,3'-(1-oxo-1,3-propanediyl)bis- [ACD/Index Name]
3,3'-(1-Oxo-1,3-propandiyl)bis(1,3-benzoxazol-2(3H)-on) [German] [ACD/IUPAC Name]
3,3'-(1-Oxo-1,3-propanediyl)bis(1,3-benzoxazol-2(3H)-one) [ACD/IUPAC Name]
3,3'-(1-Oxo-1,3-propanediyl)bis(1,3-benzoxazol-2(3H)-one) [French] [ACD/IUPAC Name]
3,3'-(1-oxopropane-1,3-diyl)bis(1,3-benzoxazol-2(3H)-one)
3-[3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoyl]-1,3-benzoxazol-2(3H)-one
3-[3-oxo-3-(2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one

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

AG-690/36630019 [DBID]
BAS 00227397 [DBID]
MLS000077177 [DBID]
SMR000001234 [DBID]
ZINC00036804 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 512.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.4±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.31
    ACD/KOC (pH 5.5): 481.94
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.31
    ACD/KOC (pH 7.4): 481.94
    Polar Surface Area: 76 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 218.0±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-012  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  1640
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.029E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -9.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.3573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1315
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1246
 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):  1.01E-007 Pa (7.55E-010 mm Hg)
  Log Koa (Koawin est  ): 9.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.8 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4213 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1265
      Log Koc:  3.102 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.43E+007  hours   (1.846E+006 days)
    Half-Life from Model Lake : 4.833E+008  hours   (2.014E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.194           5.53         1000       
   Water     45.6            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0938          8.1e+003     0          
     Persistence Time: 783 hr

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