ChemSpider 2D Image | 2,6-Dibromo-4-nitrophenol | C6H3Br2NO3

2,6-Dibromo-4-nitrophenol

  • Molecular FormulaC6H3Br2NO3
  • Average mass296.901 Da
  • Monoisotopic mass294.847961 Da
  • ChemSpider ID7151

More details:

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

2,6-Dibrom-4-nitrophenol [German] [ACD/IUPAC Name]
2,6-Dibromo-4-nitrophenol [ACD/IUPAC Name]
2,6-Dibromo-4-nitrophénol [French] [ACD/IUPAC Name]
99-28-5 [RN]
Phenol, 2,6-dibromo-4-nitro- [ACD/Index Name]
[99-28-5] [RN]
2, 6-Dibromo-4-nitrophenol
2,6-dibromo-4-nitro-phenol
2,6-Dibromo-4-nitrophenolate [ACD/IUPAC Name]
202-744-3 [EINECS]
More...

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

AI3-01539 [DBID]
BRN 1245050 [DBID]
D42178_ALDRICH [DBID]
NSC 2585 [DBID]
NSC2585 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 297.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 133.9±27.3 °C
Index of Refraction: 1.683
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 21.43
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 66 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 132.1±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) =  3.69
    Log Kow (Exper. database match) =  3.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-006  (Modified Grain method)
    MP  (exp database):  145 dec deg C
    Subcooled liquid VP: 7.06E-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):  43.49
       log Kow used: 3.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1676.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-010  atm-m3/mole
   Group Method:   9.52E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.854E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (exp database)
  Log Kaw used:  -7.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1963
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1578  (months      )
   Biowin4 (Primary Survey Model) :   3.0437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0555
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5119
 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):  0.00941 Pa (7.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000319 
       Octanol/air (Koa) model:  0.0635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1865 E-12 cm3/molecule-sec
      Half-Life =    57.357 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): 0.0181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.8
      Log Koc:  2.927 

 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 = 1.649 (BCF = 44.56)
       log Kow used: 3.57 (expkow database)

 Volatilization from Water:
    Henry LC:  9.52E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.06E+006  hours   (4.415E+004 days)
    Half-Life from Model Lake : 1.156E+007  hours   (4.817E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00464         1.38e+003    1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.934           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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