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2-Bromo-1-[4-(difluoromethoxy)-3-methylphenyl]ethanone

ChemSpider ID: 14361674
Molecular Formula: C₁₀H₉BrF₂O₂
Monoisotopic mass: 277.975403 Da
Systematic name

2-Bromo-1-[4-(difluoromethoxy)-3-methylphenyl]ethanone
SMILES and InChIs

SMILES:

FC(F)Oc1ccc(cc1C)C(=O)CBr Copied

Std. InChI:

InChI=1S/C10H9BrF2O2/c1-6-4-7(8(14)5-11)2-3-9(6)15-10(12)13/h2-4,10H,5H2,1H3 Copied

Std. InChIKey:

PACIKIQSGHEQIF-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.905	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.91	ACD/LogD (pH 7.4):	2.91
ACD/BCF (pH 5.5):	95.01	ACD/BCF (pH 7.4):	95.01
ACD/KOC (pH 5.5):	906.37	ACD/KOC (pH 7.4):	906.37
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.512	Molar Refractivity:	55.802 cm³
Molar Volume:	185.695 cm³	Polarizability:	22.122 10^-24cm³
Surface Tension:	36.1419982910156 dyne/cm	Density:	1.503 g/cm³
Flash Point:	146.252 °C	Enthalpy of Vaporization:	55.97 kJ/mol
Boiling Point:	318.215 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000983  (Modified Grain method)
    Subcooled liquid VP: 0.0027 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):  44.19
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.169E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -4.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7619
   Biowin2 (Non-Linear Model)     :   0.0463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3912
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1834
 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):  0.36 Pa (0.0027 mm Hg)
  Log Koa (Koawin est  ): 7.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  2.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000301 
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.00164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4671 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  299.5
      Log Koc:  2.476 

 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 = 0.772 (BCF = 5.922)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3351  hours   (139.6 days)
    Half-Life from Model Lake :  3.67E+004  hours   (1529 days)

 Removal In Wastewater Treatment:
    Total removal:               5.71  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.361           10.5         1000       
   Water     18.5            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.422           8.1e+003     0          
     Persistence Time: 1.09e+003 hr