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Search term: 33696-00-3 (Found by approved synonym)
ChemSpider 2D Image | 4-Bromo-2-nitroanisole | C7H6BrNO3

4-Bromo-2-nitroanisole

  • Molecular FormulaC7H6BrNO3
  • Average mass232.031 Da
  • Monoisotopic mass230.953094 Da
  • ChemSpider ID105941

More details:

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

251-642-5 [EINECS]
33696-00-3 [RN]
4-Brom-1-methoxy-2-nitrobenzol [German] [ACD/IUPAC Name]
4-Bromo-1-methoxy-2-nitrobenzene [ACD/IUPAC Name]
4-Bromo-1-méthoxy-2-nitrobenzène [French] [ACD/IUPAC Name]
4-Bromo-2-nitroanisole
4-Bromo-2-nitrophenyl methyl ether
Benzene, 4-bromo-1-methoxy-2-nitro- [ACD/Index Name]
[33696-00-3] [RN]
16817-43-9 [RN]
More...

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

MFCD00055529 [DBID]
CCRIS 4693 [DBID]
ZINC02516087 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 303.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 137.2±22.3 °C
Index of Refraction: 1.581
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.57
ACD/KOC (pH 5.5): 783.86
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.57
ACD/KOC (pH 7.4): 783.86
Polar Surface Area: 55 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 141.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000964  (Modified Grain method)
    Subcooled liquid VP: 0.00356 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):  50.92
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-007  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.780E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -4.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3536
   Biowin2 (Non-Linear Model)     :   0.0976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2213
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4342
 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):  0.475 Pa (0.00356 mm Hg)
  Log Koa (Koawin est  ): 7.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-006 
       Octanol/air (Koa) model:  7.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000228 
       Mackay model           :  0.000505 
       Octanol/air (Koa) model:  0.000578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5999 E-12 cm3/molecule-sec
      Half-Life =     6.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.6
      Log Koc:  2.351 

 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 = 1.442 (BCF = 27.66)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      60.62  hours   (2.526 days)
    Half-Life from Model Lake :        789  hours   (32.87 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.07  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.54            160          1000       
   Water     19.9            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.282           8.1e+003     0          
     Persistence Time: 987 hr

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