ChemSpider 2D Image | 4-{[(2-Bromo-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]non-9-yl)carbonyl]amino}benzoic acid | C16H14BrNO5

4-{[(2-Bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]non-9-yl)carbonyl]amino}benzoic acid

  • Molecular FormulaC16H14BrNO5
  • Average mass380.190 Da
  • Monoisotopic mass379.005524 Da
  • ChemSpider ID12594063

More details:

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

4-{[(2-Brom-5-oxo-4-oxatricyclo[4.2.1.03,7]non-9-yl)carbonyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[(2-Bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]non-9-yl)carbonyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]non-9-yl)carbonyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(6-bromohexahydro-2-oxo-3,5-methano-2H-cyclopenta[b]furan-7-yl)carbonyl]amino]- [ACD/Index Name]
1005157-48-1 [RN]
4-{[(6-bromo-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-yl)carbonyl]amino}benzoic acid
AGN-PC-010BZK
AK-918/43446747
AKOS003345313
AKOS022076628
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 696.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±3.0 kJ/mol
    Flash Point: 374.8±31.5 °C
    Index of Refraction: 1.702
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.99
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 76.9±3.0 dyne/cm
    Molar Volume: 214.7±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  3227
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.434E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -15.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0816
   Biowin2 (Non-Linear Model)     :   0.9137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7767  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6524
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7997
 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):  5.27E-008 Pa (3.95E-010 mm Hg)
  Log Koa (Koawin est  ): 15.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57 
       Octanol/air (Koa) model:  659 
   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 =  15.5332 E-12 cm3/molecule-sec
      Half-Life =     0.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  64.22
      Log Koc:  1.808 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.513E+013  hours   (3.964E+012 days)
    Half-Life from Model Lake : 1.038E+015  hours   (4.324E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.19e-007       16.5         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

    Click to predict properties on the Chemicalize site


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