ChemSpider 2D Image | 2-Bromo-5-fluoro-4-methylaniline | C7H7BrFN

2-Bromo-5-fluoro-4-methylaniline

  • Molecular FormulaC7H7BrFN
  • Average mass204.040 Da
  • Monoisotopic mass202.974579 Da
  • ChemSpider ID2053797

More details:

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

202865-78-9 [RN]
2-Brom-5-fluor-4-methylanilin [German] [ACD/IUPAC Name]
2-Bromo-5-fluoro-4-methylaniline [ACD/IUPAC Name]
2-Bromo-5-fluoro-4-méthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 2-bromo-5-fluoro-4-methyl- [ACD/Index Name]
MFCD00142871 [MDL number]
[202865-78-9] [RN]
1,4-Bis(2-phenylethyl)benzene,
2-Bromo-5-Fluoro-4-Methylaniline (en)
2-bromo-5-fluoro-4-methylphenylamine
More...

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

ZINC02512341 [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: 245.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 102.1±25.9 °C
Index of Refraction: 1.585
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.73
ACD/KOC (pH 5.5): 733.72
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.75
ACD/KOC (pH 7.4): 733.92
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 128.4±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0145  (Modified Grain method)
    Subcooled liquid VP: 0.0278 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):  200.8
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1810.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-007  atm-m3/mole
   Group Method:   2.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -4.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4490
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9955  (months      )
   Biowin4 (Primary Survey Model) :   3.2364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1895
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0044
 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):  3.71 Pa (0.0278 mm Hg)
  Log Koa (Koawin est  ): 7.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-007 
       Octanol/air (Koa) model:  3.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.92E-005 
       Mackay model           :  6.47E-005 
       Octanol/air (Koa) model:  0.000252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5122 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 1.390 (BCF = 24.52)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      306.7  hours   (12.78 days)
    Half-Life from Model Lake :       3465  hours   (144.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.74  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.182           5.4          1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.242           1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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