ChemSpider 2D Image | 4-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)-4-OXOBUTANOIC ACID | C13H14O5

4-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)-4-OXOBUTANOIC ACID

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID2055985

More details:

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

175136-33-1 [RN]
2H-1,5-Benzodioxepin-7-butanoic acid, 3,4-dihydro-γ-oxo- [ACD/Index Name]
4-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)-4-OXOBUTANOIC ACID [ACD/IUPAC Name]
4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(3,4-dihydro-2H-1,5-benzodioxépin-7-yl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
[175136-33-1] [RN]
2H-1,5-BENZODIOXEPIN-7-BUTANOICACID, 3,4-DIHYDRO-G-OXO-
3-[3,4-(Trimethylenedioxy)benzoyl]propionic acid
4-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-4-oxobutanoic acid
4-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)-4-OXOBUTANOICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00218805 [DBID]
Maybridge4_000400 [DBID]
MLS000056971 [DBID]
SMR000064006 [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: 482.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 188.1±22.2 °C
    Index of Refraction: 1.553
    Molar Refractivity: 62.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.85
    ACD/LogD (pH 7.4): -1.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 195.3±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-007  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  1242
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3393.9 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 :   1.98E-013  atm-m3/mole
   Group Method:   1.47E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -11.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9717
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0043  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8397
   Biowin6 (MITI Non-Linear Model):   0.8634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3926
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00123 Pa (9.22E-006 mm Hg)
  Log Koa (Koawin est  ): 13.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  2.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.081 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0472 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.301E+008  hours   (2.625E+007 days)
    Half-Life from Model Lake : 6.873E+009  hours   (2.864E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       3.15e-005       6.93         1000       
   Water     23.2            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.0786          3.24e+003    0          
     Persistence Time: 705 hr

    Click to predict properties on the Chemicalize site


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