ChemSpider 2D Image | 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene | C7H5BrFNO2

1-Bromo-5-fluoro-2-methyl-3-nitrobenzene

  • Molecular FormulaC7H5BrFNO2
  • Average mass234.023 Da
  • Monoisotopic mass232.948761 Da
  • ChemSpider ID2053803

More details:

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

1-Brom-5-fluor-2-methyl-3-nitrobenzol [German] [ACD/IUPAC Name]
1-Bromo-5-fluoro-2-methyl-3-nitrobenzene [ACD/IUPAC Name]
1-Bromo-5-fluoro-2-méthyl-3-nitrobenzène [French] [ACD/IUPAC Name]
502496-33-5 [RN]
Benzene, 1-bromo-5-fluoro-2-methyl-3-nitro- [ACD/Index Name]
(-)-(S)-Salsoline;(1S)-1,2,3,4-Tetrahydro-7-methoxy-1-methylisoquinolin-6-ol;[S,(-)]-1,2,3,4-Tetrahydro-7-methoxy-1-methylisoquinolin-6-ol
[502496-33-5] [RN]
1-Bromo-5-fluoro-2-methyl-3-nitro-benzene
1-methyl-4-(3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine
2-bromo-4-fluoro-6- nitrotoluene
More...

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

CCRIS 4693 [DBID]
ZINC02243125 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 259.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 110.7±25.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 184.73
    ACD/KOC (pH 5.5): 1458.82
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 184.73
    ACD/KOC (pH 7.4): 1458.82
    Polar Surface Area: 46 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 137.9±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0036  (Modified Grain method)
    Subcooled liquid VP: 0.0103 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):  13.39
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-005  atm-m3/mole
   Group Method:   5.60E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.279E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -3.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5346
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8946  (months      )
   Biowin4 (Primary Survey Model) :   3.1931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0704
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0594
 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):  1.37 Pa (0.0103 mm Hg)
  Log Koa (Koawin est  ): 6.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-006 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-005 
       Mackay model           :  0.000175 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3007 E-12 cm3/molecule-sec
      Half-Life =    35.572 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000127 (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 = 1.955 (BCF = 90.21)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.56  hours
    Half-Life from Model Lake :      319.8  hours   (13.32 days)

 Removal In Wastewater Treatment:
    Total removal:              14.36  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.60  percent
    Total to Air:                2.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.5             854          1000       
   Water     12.1            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.916           1.3e+004     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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