ChemSpider 2D Image | 2-bromo-6-nitroBenzeneethanol | C8H8BrNO3

2-bromo-6-nitroBenzeneethanol

  • Molecular FormulaC8H8BrNO3
  • Average mass246.058 Da
  • Monoisotopic mass244.968750 Da
  • ChemSpider ID13946396

More details:

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

118665-02-4 [RN]
2-(2-Brom-6-nitrophenyl)ethanol [German] [ACD/IUPAC Name]
2-(2-Bromo-6-nitrophenyl)ethanol [ACD/IUPAC Name]
2-(2-Bromo-6-nitrophényl)éthanol [French] [ACD/IUPAC Name]
2-bromo-6-nitroBenzeneethanol
3-Bromo-2-(Hydroxyethyl) nitro toluene
Benzeneethanol, 2-bromo-6-nitro- [ACD/Index Name]
(4S,5R)-4-acetyl-4,5-dihydroxy-5-((R)-1-hydroxyethyl)heptane-2,3,6-trione
[118665-02-4] [RN]
1,2,3-Triacetyl-5-deoxy-D-ribose
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 336.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 157.1±23.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.97
    ACD/KOC (pH 5.5): 286.01
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.97
    ACD/KOC (pH 7.4): 286.01
    Polar Surface Area: 66 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 147.8±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  115.7
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1457.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-010  atm-m3/mole
   Group Method:   3.54E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.442E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -7.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4284
   Biowin2 (Non-Linear Model)     :   0.0485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1388
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3727
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.00246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4832 E-12 cm3/molecule-sec
      Half-Life =     1.951 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.23
      Log Koc:  1.750 

 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 = 0.401 (BCF = 2.519)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.594E+006  hours   (1.081E+005 days)
    Half-Life from Model Lake :  2.83E+007  hours   (1.179E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.00337         46.8         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement