ChemSpider 2D Image | MFCD00397067 | C16H17BrO6

MFCD00397067

  • Molecular FormulaC16H17BrO6
  • Average mass385.207 Da
  • Monoisotopic mass384.020844 Da
  • ChemSpider ID2960090

More details:






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

3-(7-Bromo-4-methoxy-3-oxo-indan-1-ylmethyl)-pentanedioic acid
3-[(7-Brom-4-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl)methyl]pentandisäure [German] [ACD/IUPAC Name]
3-[(7-Bromo-4-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl)methyl]pentanedioic acid [ACD/IUPAC Name]
Acide 3-[(7-bromo-4-méthoxy-3-oxo-2,3-dihydro-1H-indén-1-yl)méthyl]pentanedioïque [French] [ACD/IUPAC Name]
MFCD00397067
Pentanedioic acid, 3-[(7-bromo-2,3-dihydro-4-methoxy-3-oxo-1H-inden-1-yl)methyl]- [ACD/Index Name]
16233-18-4 [RN]
3-((7-bromo-4-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl)methyl)pentanedioic acid
3-[(7-bromo-4-methoxy-3-oxo-1,2-dihydroinden-1-yl)methyl]pentanedioic acid

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 564.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 295.0±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.64
    ACD/LogD (pH 7.4): -2.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 248.4±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) =  2.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  514.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  219.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.78E-011  (Modified Grain method)
        Subcooled liquid VP: 1.17E-008 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):  36.73
           log Kow used: 2.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  47.386 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 :   1.93E-017  atm-m3/mole
       Group Method:   2.23E-018  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.350E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.82  (KowWin est)
      Log Kaw used:  -15.103  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.923
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7926
       Biowin2 (Non-Linear Model)     :   0.3821
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7857  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8960  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5326
       Biowin6 (MITI Non-Linear Model):   0.3274
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4361
     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):  1.56E-006 Pa (1.17E-008 mm Hg)
      Log Koa (Koawin est  ): 17.923
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.92 
           Octanol/air (Koa) model:  2.06E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.986 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.4530 E-12 cm3/molecule-sec
          Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.511 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  548.5
          Log Koc:  2.739 
    
     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: 2.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.23E-018 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 5.153E+014  hours   (2.147E+013 days)
        Half-Life from Model Lake : 5.621E+015  hours   (2.342E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.42  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.31  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       4.39e-009       9.02         1000       
       Water     17.3            360          1000       
       Soil      82.5            720          1000       
       Sediment  0.208           3.24e+003    0          
         Persistence Time: 769 hr
    
    
    
    
                        

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