ChemSpider 2D Image | 3-Bromo-6-hydroxy-5-nitroacetophenone | C8H6BrNO4

3-Bromo-6-hydroxy-5-nitroacetophenone

  • Molecular FormulaC8H6BrNO4
  • Average mass260.042 Da
  • Monoisotopic mass258.947998 Da
  • ChemSpider ID600451

More details:

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

1-(5-Brom-2-hydroxy-3-nitrophenyl)ethanon [German] [ACD/IUPAC Name]
1-(5-Bromo-2-hydroxy-3-nitrophenyl)ethanone [ACD/IUPAC Name]
1-(5-Bromo-2-hydroxy-3-nitrophényl)éthanone [French] [ACD/IUPAC Name]
3-Bromo-6-hydroxy-5-nitroacetophenone
5'-Bromo-2'-hydroxy-3'-nitroacetophenone
70978-54-0 [RN]
Ethanone, 1-(5-bromo-2-hydroxy-3-nitrophenyl)- [ACD/Index Name]
MFCD01631134 [MDL number]
(2-Methoxy-5-nitrophenyl)boronic acid [ACD/IUPAC Name]
[70978-54-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

534153_ALDRICH [DBID]
AN-829/40882313 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 272.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 118.9±27.3 °C
Index of Refraction: 1.629
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 291.65
ACD/KOC (pH 5.5): 1965.13
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 34.13
ACD/KOC (pH 7.4): 229.96
Polar Surface Area: 83 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 147.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 2.85E-005 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):  34.47
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1621.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-006  atm-m3/mole
   Group Method:   4.66E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.005E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -3.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3310
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1165
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0404
 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):  0.0038 Pa (2.85E-005 mm Hg)
  Log Koa (Koawin est  ): 6.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0277 
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2731 E-12 cm3/molecule-sec
      Half-Life =    39.162 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.6
      Log Koc:  2.163 

 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 = 0.967 (BCF = 9.268)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      149.4  hours   (6.225 days)
    Half-Life from Model Lake :       1765  hours   (73.54 days)

 Removal In Wastewater Treatment:
    Total removal:               8.93  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.45  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            940          1000       
   Water     17.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.709           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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