ChemSpider 2D Image | Koshland's Reagent 3 | C8H7BrN2O4

Koshland's Reagent 3

  • Molecular FormulaC8H7BrN2O4
  • Average mass275.056 Da
  • Monoisotopic mass273.958923 Da
  • ChemSpider ID3304334

More details:






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

223-539-5 [EINECS]
2-Brom-N-(2-hydroxy-5-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-Bromo-2'-hydroxy-5'-nitroacetanilide
2-Bromo-N-(2-hydroxy-5-nitrophenyl)acetamide [ACD/IUPAC Name]
2-Bromo-N-(2-hydroxy-5-nitrophényl)acétamide [French] [ACD/IUPAC Name]
3947-58-8 [RN]
Acetamide, 2-bromo-N-(2-hydroxy-5-nitrophenyl)- [ACD/Index Name]
Koshland's Reagent 3
2-Bromoacetamide-4-nitrophenol
2-Bromoacetamido-4-nitrophenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 240868 [DBID]
NSC240868 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 472.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 239.5±28.7 °C
Index of Refraction: 1.704
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.31
ACD/KOC (pH 5.5): 184.66
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.66
Polar Surface Area: 95 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 77.9±3.0 dyne/cm
Molar Volume: 146.0±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 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):  151.7
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9099.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -13.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5913
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0679
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2336
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 16.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  5.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5151 E-12 cm3/molecule-sec
      Half-Life =     4.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.4
      Log Koc:  2.147 

 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 = 1.150 (BCF = 14.13)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.325E+012  hours   (1.386E+011 days)
    Half-Life from Model Lake : 3.628E+013  hours   (1.512E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.48e-008       102          1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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