InChI=1/C15H13Br2NO3/c1-9-8-11(19)12(16)15(2,17)13(9)18-21-14(20)10-6-4-3-5-7-10/h3-8,12H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	495158
Empirical Formula:	C₁₅H₁₃Br₂NO₃
Molecular Weight:	415.0766
Nominal Mass:	413 Da
Average Mass:	415.0766 Da
Monoisotopic Mass:	412.926203 Da

Systematic Name:

4-[(benzoyloxy)imino]-5,6-dibromo-3,5-dimethylcyclohex-2-en-1-one

SMILES:

BrC2C(=O)/C=C(\C(=NOC(=O)c1ccccc1)C2(Br)C)C Copy

InChI:

InChI=1/C15H13Br2NO3/c1-9-8-11(19)12(16)15(2,17)13(9)18-21-14(20)10-6-4-3-5-7-10/h3-8,12H,1-2H3 Copy

InChIKey:

BAYOHFXIJBJQIQ-UHFFFAOYAY

Std. InChI:

InChI=1S/C15H13Br2NO3/c1-9-8-11(19)12(16)15(2,17)13(9)18-21-14(20)10-6-4-3-5-7-10/h3-8,12H,1-2H3 Copy

Std. InChIKey:

BAYOHFXIJBJQIQ-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.14	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.14	ACD/LogD (pH 7.4):	4.14
ACD/BCF (pH 5.5):	823.83	ACD/BCF (pH 7.4):	823.83
ACD/KOC (pH 5.5):	4253.59	ACD/KOC (pH 7.4):	4253.59
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	55.73 Å²
Index of Refraction:	1.616	Molar Refractivity:	87.99 cm³
Molar Volume:	251.6 cm³	Polarizability:	34.88 10^-24cm³
Surface Tension:	47.6 dyne/cm	Density:	1.64 g/cm³
Flash Point:	222.5 °C	Enthalpy of Vaporization:	70.21 kJ/mol
Boiling Point:	444.3 °C at 760 mmHg	Vapour Pressure:	4.31E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  2.494
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46641 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.205E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -7.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4086
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1272  (months      )
   Biowin4 (Primary Survey Model) :   3.1489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3759
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.0378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.6669 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2546
      Log Koc:  3.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.001 (BCF = 100.2)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+006  hours   (9.688E+004 days)
    Half-Life from Model Lake : 2.537E+007  hours   (1.057E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00455         2.81         1000       
   Water     9.48            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.837           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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