InChI=1/C18H19BrN2O/c19-15-4-9-18(22)14(12-15)13-20-16-5-7-17(8-6-16)21-10-2-1-3-11-21/h4-9,12-13,20H,1-3,10-11H2

Inherent Properties, Identifiers and References

ChemSpider ID:	5232161
Empirical Formula:	C₁₈H₁₉BrN₂O
Molecular Weight:	359.2603
Nominal Mass:	358 Da
Average Mass:	359.2603 Da
Monoisotopic Mass:	358.068068 Da

Systematic Name:

4-bromo-6-{[(4-piperidin-1-ylphenyl)amino]methylidene}cyclohexa-2,4-dien-1-one

SMILES:

Br/C1=C/C(C(=O)/C=C1)=CNc2ccc(cc2)N3CCCCC3 Copy

InChI:

InChI=1/C18H19BrN2O/c19-15-4-9-18(22)14(12-15)13-20-16-5-7-17(8-6-16)21-10-2-1-3-11-21/h4-9,12-13,20H,1-3,10-11H2 Copy

InChIKey:

JSZVOPMLVUTXON-UHFFFAOYAG

Std. InChI:

InChI=1S/C18H19BrN2O/c19-15-4-9-18(22)14(12-15)13-20-16-5-7-17(8-6-16)21-10-2-1-3-11-21/h4-9,12-13,20H,1-3,10-11H2 Copy

Std. InChIKey:

JSZVOPMLVUTXON-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	2.83	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.89	ACD/LogD (pH 7.4):	2.79
ACD/BCF (pH 5.5):	9.5	ACD/BCF (pH 7.4):	75.73
ACD/KOC (pH 5.5):	94.05	ACD/KOC (pH 7.4):	749.88
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	23.55 Å²
Index of Refraction:	1.727	Molar Refractivity:	95.03 cm³
Molar Volume:	238.7 cm³	Polarizability:	37.67 10^-24cm³
Surface Tension:	70.4 dyne/cm	Density:	1.504 g/cm³
Flash Point:	236 °C	Enthalpy of Vaporization:	72.85 kJ/mol
Boiling Point:	466.7 °C at 760 mmHg	Vapour Pressure:	6.94E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-009  (Modified Grain method)
    Subcooled liquid VP: 4.38E-007 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):  1.933
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -9.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0982
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0220  (months      )
   Biowin4 (Primary Survey Model) :   2.9462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2285
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8253
 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):  5.84E-005 Pa (4.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0514 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.8154 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8439
      Log Koc:  3.926 

 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 = 2.410 (BCF = 257.2)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.283E+008  hours   (1.368E+007 days)
    Half-Life from Model Lake : 3.582E+009  hours   (1.492E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       5.6e-005        0.993        1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

SimBioSys LASSO