ChemSpider 2D Image | 2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)propanoic acid | C17H14O4

2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)propanoic acid

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID37897

More details:






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

2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)propanoic acid [ACD/IUPAC Name]
2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)propansäure [German] [ACD/IUPAC Name]
Acide 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxépin-3-yl)propanoïque [French] [ACD/IUPAC Name]
Dibenz[b,e]oxepin-3-acetic acid, 6,11-dihydro-α-methyl-11-oxo- [ACD/Index Name]
2-(6,11-Dihydro-11-oxodibenz(b,e)oxepin-3-yl)propionic acid
5-18-08-00466 [Beilstein]
55690-47-6 [RN]
Dibenz(b,e)oxepin-3-acetic acid, 6,11-dihydro-α-methyl-11-oxo-

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

BRN 1322638 [DBID]
DD-3305 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 515.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 195.0±23.6 °C
Index of Refraction: 1.620
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 36.48
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 216.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 6.43E-007 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):  3.538
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -10.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8793
   Biowin2 (Non-Linear Model)     :   0.8824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3589
   Biowin6 (MITI Non-Linear Model):   0.2083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0273
 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):  8.57E-005 Pa (6.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  35.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.558 
       Mackay model           :  0.737 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7636 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  218.1
      Log Koc:  2.339 

 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: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.143E+009  hours   (8.93E+007 days)
    Half-Life from Model Lake : 2.338E+010  hours   (9.742E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       2.18e-005       4.37         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.625           3.24e+003    0          
     Persistence Time: 784 hr




                    

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