ChemSpider 2D Image | 5-Bromo-1-naphthoate | C11H6BrO2

5-Bromo-1-naphthoate

  • Molecular FormulaC11H6BrO2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5297628
  • Charge - Charge


More details:






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

1-Naphthalenecarboxylic acid, 5-bromo-, ion(1-) [ACD/Index Name]
5-Brom-1-naphthoat [German] [ACD/IUPAC Name]
5-Bromo-1-naphthoate [ACD/IUPAC Name]
5-Bromo-1-naphtoate [French] [ACD/IUPAC Name]

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

ZINC00074123 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.28E-005 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):  10.07
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2192 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 :   4.22E-009  atm-m3/mole
   Group Method:   1.31E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -6.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6945
   Biowin2 (Non-Linear Model)     :   0.5468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5582
   Biowin6 (MITI Non-Linear Model):   0.4863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5291
 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):  0.00571 Pa (4.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000526 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0186 
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  0.498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4360 E-12 cm3/molecule-sec
      Half-Life =     3.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.6
      Log Koc:  2.434 

 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: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.082E+005  hours   (2.951E+004 days)
    Half-Life from Model Lake : 7.726E+006  hours   (3.219E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00962         74.7         1000       
   Water     11.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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