ChemSpider 2D Image | 7-Amino-4-chloro-3-(2-bromo-ethoxy)-isocoumarin | C11H9BrClNO3

7-Amino-4-chloro-3-(2-bromo-ethoxy)-isocoumarin

  • Molecular FormulaC11H9BrClNO3
  • Average mass318.551 Da
  • Monoisotopic mass316.945435 Da
  • ChemSpider ID170461

More details:

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

1H-2-Benzopyran-1-one, 7-amino-3-(2-bromoethoxy)-4-chloro- [ACD/Index Name]
7-Amino-3-(2-bromethoxy)-4-chlor-1H-isochromen-1-on [German] [ACD/IUPAC Name]
7-Amino-3-(2-bromoethoxy)-4-chloro-1H-isochromen-1-one [ACD/IUPAC Name]
7-Amino-3-(2-bromoéthoxy)-4-chloro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
7-Amino-4-chloro-3-(2-bromo-ethoxy)-isocoumarin
126062-22-4 [RN]
7-Amino-3-(2-bromoethoxy)-4-chloro-1H-2-benzopyran-1-one
7-Amino-3-(2-bromo-ethoxy)-4-chloro-isochromen-1-one
7-amino-3-(2-bromoethoxy)-4-chloroisocoumarin
Abe-cic
More...

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

AIDS184178 [DBID]
AIDS-184178 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 509.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.2±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.45
ACD/KOC (pH 5.5): 624.36
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.46
ACD/KOC (pH 7.4): 624.49
Polar Surface Area: 62 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 183.9±5.0 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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  252.7
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.587E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -8.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0314
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5830
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 10.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.0025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2241 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.684 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.501500 E-17 cm3/molecule-sec
      Half-Life =     0.763 Days (at 7E11 mol/cm3)
      Half-Life =     18.318 Hrs
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.47
      Log Koc:  1.289 

 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 = 0.722 (BCF = 5.276)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.147E+006  hours   (2.561E+005 days)
    Half-Life from Model Lake : 6.706E+007  hours   (2.794E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00276         2.84         1000       
   Water     26              900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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