ChemSpider 2D Image | Bronidox | C4H6BrNO4

Bronidox

  • Molecular FormulaC4H6BrNO4
  • Average mass211.999 Da
  • Monoisotopic mass210.948013 Da
  • ChemSpider ID1741

More details:






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

1,3-Dioxane, 5-bromo-5-nitro- [ACD/Index Name]
250-001-7 [EINECS]
30007-47-7 [RN]
5-Brom-5-nitro-1,3-dioxan [German] [ACD/IUPAC Name]
5-Bromo-5-nitro-1,3-dioxane [ACD/IUPAC Name]
5-Bromo-5-nitro-1,3-dioxane [French] [ACD/IUPAC Name]
5-Bromo-5-nitro-m-dioxane
Bronidox [Wiki]
JG9650000
m-Dioxane, 5-bromo-5-nitro-
More...

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

B8791_SIGMA [DBID]
BRN 4668673 [DBID]
ZINC02011293 [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: 280.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 123.6±27.3 °C
Index of Refraction: 1.533
Molar Refractivity: 35.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.91
ACD/KOC (pH 5.5): 74.69
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.91
ACD/KOC (pH 7.4): 74.69
Polar Surface Area: 64 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 115.4±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    Subcooled liquid VP: 0.024 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):  9423
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2816e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -7.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2782
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3079
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0136
 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):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 7.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  5.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  0.000437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6593 E-12 cm3/molecule-sec
      Half-Life =     4.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.372E+005  hours   (1.822E+004 days)
    Half-Life from Model Lake : 4.769E+006  hours   (1.987E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0269          96.5         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 983 hr




                    

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