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ChemSpider 2D Image | (7-Bromo-2-oxo-2H-chromen-4-yl)methyl 4-bromobenzoate | C17H10Br2O4

(7-Bromo-2-oxo-2H-chromen-4-yl)methyl 4-bromobenzoate

  • Molecular FormulaC17H10Br2O4
  • Average mass438.067 Da
  • Monoisotopic mass435.894562 Da
  • ChemSpider ID11842014

More details:

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

(7-Brom-2-oxo-2H-chromen-4-yl)methyl-4-brombenzoat [German] [ACD/IUPAC Name]
(7-Bromo-2-oxo-2H-chromen-4-yl)methyl 4-bromobenzoate [ACD/IUPAC Name]
4-Bromobenzoate de (7-bromo-2-oxo-2H-chromén-4-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, (7-bromo-2-oxo-2H-1-benzopyran-4-yl)methyl ester [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 562.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.8±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7875.42
ACD/KOC (pH 5.5): 21406.37
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7875.42
ACD/KOC (pH 7.4): 21406.37
Polar Surface Area: 53 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 250.8±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-010  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  0.1314
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -7.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6667
   Biowin2 (Non-Linear Model)     :   0.8308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2395  (months      )
   Biowin4 (Primary Survey Model) :   3.3666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5430
   Biowin6 (MITI Non-Linear Model):   0.2839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4642
 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):  5.8E-006 Pa (4.35E-008 mm Hg)
  Log Koa (Koawin est  ): 12.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4963 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.832 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7374
      Log Koc:  3.868 

 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 = 3.024 (BCF = 1056)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+006  hours   (6.265E+004 days)
    Half-Life from Model Lake :  1.64E+007  hours   (6.835E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0248          1.6          1000       
   Water     8.97            1.44e+003    1000       
   Soil      71.8            2.88e+003    1000       
   Sediment  19.2            1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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