ChemSpider 2D Image | 1-(Benzyloxy)-2-bromo-4-(trifluoromethoxy)benzene | C14H10BrF3O2

1-(Benzyloxy)-2-bromo-4-(trifluoromethoxy)benzene

  • Molecular FormulaC14H10BrF3O2
  • Average mass347.127 Da
  • Monoisotopic mass345.981628 Da
  • ChemSpider ID9465952

More details:

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

1-(Benzyloxy)-2-brom-4-(trifluormethoxy)benzol [German] [ACD/IUPAC Name]
1-(Benzyloxy)-2-bromo-4-(trifluoromethoxy)benzene [ACD/IUPAC Name]
1-(Benzyloxy)-2-bromo-4-(trifluorométhoxy)benzène [French] [ACD/IUPAC Name]
Benzene, 2-bromo-1-(phenylmethoxy)-4-(trifluoromethoxy)- [ACD/Index Name]
143582-95-0 [RN]
1-Benzyloxy-2-bromo-4-(trifluoromethoxy)benzene
2-Benzyloxy-5-(trifluoromethoxy)bromobenzene

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

Density: 1.5±0.1 g/cm3
Boiling Point: 339.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 195.8±10.7 °C
Index of Refraction: 1.539
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6951.52
ACD/KOC (pH 5.5): 19577.26
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6951.52
ACD/KOC (pH 7.4): 19577.26
Polar Surface Area: 18 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 230.7±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000223 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):  0.08432
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -3.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3434
   Biowin2 (Non-Linear Model)     :   0.0487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6395
 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):  0.0297 Pa (0.000223 mm Hg)
  Log Koa (Koawin est  ): 9.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  0.000659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00363 
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.0501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2520 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.269E+004
      Log Koc:  4.356 

 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 = 3.703 (BCF = 5048)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      230.1  hours   (9.588 days)
    Half-Life from Model Lake :       2667  hours   (111.1 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.73  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0606          11.5         1000       
   Water     2.17            4.32e+003    1000       
   Soil      53.2            8.64e+003    1000       
   Sediment  44.6            3.89e+004    0          
     Persistence Time: 7.87e+003 hr

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