ChemSpider 2D Image | Methyl 5-bromo-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}benzoate | C18H12BrNO5

Methyl 5-bromo-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}benzoate

  • Molecular FormulaC18H12BrNO5
  • Average mass402.196 Da
  • Monoisotopic mass400.989868 Da
  • ChemSpider ID999539

More details:

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

5-Bromo-2-{[(2-oxo-2H-chromén-3-yl)carbonyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-2-[[(2-oxo-2H-1-benzopyran-3-yl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 5-bromo-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Methyl-5-brom-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
150711-92-5 [RN]
methyl 5-bromo-2-(2-oxo-2H-chromene-3-amido)benzoate
methyl 5-bromo-2-(2-oxo-2H-chromene-3-carboxamido)benzoate
methyl 5-bromo-2-[(2-oxochromen-3-yl)carbonylamino]benzoate
methyl 5-bromo-2-[(2-oxochromene-3-carbonyl)amino]benzoate

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

IFLab1_005731 [DBID]
IFLab2_000173 [DBID]
ZINC00942064 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 620.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.9±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 93.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 598.17
    ACD/KOC (pH 5.5): 3382.60
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 597.98
    ACD/KOC (pH 7.4): 3381.56
    Polar Surface Area: 82 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 247.8±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-012  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  4.075
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.493E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -13.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0042
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7773  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5606
   Biowin6 (MITI Non-Linear Model):   0.2857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2092
 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):  6.2E-008 Pa (4.65E-010 mm Hg)
  Log Koa (Koawin est  ): 16.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.4 
       Octanol/air (Koa) model:  1.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6815 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  620.7
      Log Koc:  2.793 

 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 = 1.881 (BCF = 75.99)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+012  hours   (5.199E+010 days)
    Half-Life from Model Lake : 1.361E+013  hours   (5.672E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       2.2e-005        7.08         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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