ChemSpider 2D Image | 1-(2-Bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene | C13H7BrF3NO3

1-(2-Bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene

  • Molecular FormulaC13H7BrF3NO3
  • Average mass362.099 Da
  • Monoisotopic mass360.956146 Da
  • ChemSpider ID2062424

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

1-(2-Bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-(2-Bromophénoxy)-2-nitro-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
1-(2-Bromphenoxy)-2-nitro-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
2-Bromophenyl 2-nitro-4-(trifluoromethyl)phenyl ether
Benzene, 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)- [ACD/Index Name]
[2069-14-9]
1-(2-Bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene; 4-(2-Bromophenoxy)-3-nitrobenzotrifluoride; 2-(2-Bromophenoxy)-5-(trifluoromethyl)nitrobenzene
104222-34-6 [RN]
2069-14-9 [RN]
2'-Bromo-2-nitro-4-(trifluoromethyl)diphenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00069136 [DBID]
ZINC02170214 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 341.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 160.0±27.9 °C
Index of Refraction: 1.563
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1053.08
ACD/KOC (pH 5.5): 5070.82
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1053.08
ACD/KOC (pH 7.4): 5070.82
Polar Surface Area: 55 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 221.6±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-006  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.1448
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.785E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -4.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2287
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5223  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0810
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1320
 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):  0.00512 Pa (3.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000586 
       Octanol/air (Koa) model:  0.000283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0207 
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  0.0221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1620 E-12 cm3/molecule-sec
      Half-Life =     9.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   110.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.568E+004
      Log Koc:  4.552 

 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 = 3.058 (BCF = 1143)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      693.9  hours   (28.91 days)
    Half-Life from Model Lake :       7730  hours   (322.1 days)

 Removal In Wastewater Treatment:
    Total removal:              73.55  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.355           221          1000       
   Water     4.46            4.32e+003    1000       
   Soil      78.6            8.64e+003    1000       
   Sediment  16.6            3.89e+004    0          
     Persistence Time: 5.96e+003 hr




                    

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