InChI=1/C15H15BrN2O/c1-9-4-10(2)6-13(5-9)17-18-14-8-12(16)7-11(3)15(14)19/h4-8,17H,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	5232956
Empirical Formula:	C₁₅H₁₅BrN₂O
Molecular Weight:	319.1964
Nominal Mass:	318 Da
Average Mass:	319.1964 Da
Monoisotopic Mass:	318.036768 Da

Systematic Name:

4-bromo-6-[(3,5-dimethylphenyl)hydrazono]-2-methylcyclohexa-2,4-dien-1-one

SMILES:

Br\C\2=C\C(=NNc1cc(cc(c1)C)C)C(=O)/C(=C/2)C Copy

InChI:

InChI=1/C15H15BrN2O/c1-9-4-10(2)6-13(5-9)17-18-14-8-12(16)7-11(3)15(14)19/h4-8,17H,1-3H3 Copy

InChIKey:

YNMBAKKEKZUPTQ-UHFFFAOYAK

Std. InChI:

InChI=1S/C15H15BrN2O/c1-9-4-10(2)6-13(5-9)17-18-14-8-12(16)7-11(3)15(14)19/h4-8,17H,1-3H3 Copy

Std. InChIKey:

YNMBAKKEKZUPTQ-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	3.44	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.44	ACD/LogD (pH 7.4):	3.44
ACD/BCF (pH 5.5):	240.35	ACD/BCF (pH 7.4):	240.18
ACD/KOC (pH 5.5):	1761.21	ACD/KOC (pH 7.4):	1759.98
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	32.67 Å²
Index of Refraction:	1.605	Molar Refractivity:	80.53 cm³
Molar Volume:	233.7 cm³	Polarizability:	31.92 10^-24cm³
Surface Tension:	40.6 dyne/cm	Density:	1.36 g/cm³
Flash Point:	187.2 °C	Enthalpy of Vaporization:	63.49 kJ/mol
Boiling Point:	386 °C at 760 mmHg	Vapour Pressure:	3.66E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-007  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  1.837
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.219E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -6.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6656
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0974
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4532
 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):  0.000736 Pa (5.52E-006 mm Hg)
  Log Koa (Koawin est  ): 10.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  0.0149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  0.544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.2480 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.478 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.737100 E-17 cm3/molecule-sec
      Half-Life =     1.555 Days (at 7E11 mol/cm3)
      Half-Life =     37.314 Hrs
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2285
      Log Koc:  3.359 

 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 = 2.647 (BCF = 443.7)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+005  hours   (4837 days)
    Half-Life from Model Lake : 1.267E+006  hours   (5.278E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0256          0.957        1000       
   Water     14              900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  7.45            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

SimBioSys LASSO