ChemSpider 2D Image | 2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl 4-bromobenzoate | C17H14BrNO5

2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl 4-bromobenzoate

  • Molecular FormulaC17H14BrNO5
  • Average mass392.201 Da
  • Monoisotopic mass391.005524 Da
  • ChemSpider ID1948992

More details:

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

2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl 4-bromobenzoate [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl-4-brombenzoat [German] [ACD/IUPAC Name]
4-Bromobenzoate de 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl ester [ACD/Index Name]
4-Bromo-benzoic acid (2,3-dihydro-benzo[1,4]dioxin-6-ylcarbamoyl)-methyl ester

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

ZINC03508562 [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: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.2±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.20
ACD/KOC (pH 5.5): 1899.90
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.18
ACD/KOC (pH 7.4): 1899.79
Polar Surface Area: 74 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 249.9±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  155.9
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40718 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.575E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1401
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3257
   Biowin6 (MITI Non-Linear Model):   0.0625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8908
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 12.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.7109 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.4
      Log Koc:  1.809 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.962E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.082  days   
  Kb Half-Life at pH 7:     270.821  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.509 (BCF = 3.232)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.664E+009  hours   (2.777E+008 days)
    Half-Life from Model Lake :  7.27E+010  hours   (3.029E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000198        0.897        1000       
   Water     31.6            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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