InChI=1/C14H10ClNO/c15-13-4-1-11(2-5-13)3-6-14(17)12-7-9-16-10-8-12/h1-10H/b6-3+

Inherent Properties, Identifiers and References

ChemSpider ID:	4813331
Empirical Formula:	C₁₄H₁₀ClNO
Molecular Weight:	243.6883
Nominal Mass:	243 Da
Average Mass:	243.6883 Da
Monoisotopic Mass:	243.045092 Da

Systematic Name:

(2E)-3-(4-chlorophenyl)-1-pyridin-4-ylprop-2-en-1-one

SMILES:

O=C(\C=C\c1ccc(Cl)cc1)c2ccncc2 Copy

InChI:

InChI=1/C14H10ClNO/c15-13-4-1-11(2-5-13)3-6-14(17)12-7-9-16-10-8-12/h1-10H/b6-3+ Copy

InChIKey:

ZCYFIXMUCMZFLU-ZZXKWVIFBX

Std. InChI:

InChI=1S/C14H10ClNO/c15-13-4-1-11(2-5-13)3-6-14(17)12-7-9-16-10-8-12/h1-10H/b6-3+ Copy

Std. InChIKey:

ZCYFIXMUCMZFLU-ZZXKWVIFSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.05	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.05	ACD/LogD (pH 7.4):	3.05
ACD/BCF (pH 5.5):	121.38	ACD/BCF (pH 7.4):	121.58
ACD/KOC (pH 5.5):	1079.54	ACD/KOC (pH 7.4):	1081.29
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	29.96 Å²
Index of Refraction:	1.638	Molar Refractivity:	70.09 cm³
Molar Volume:	194.9 cm³	Polarizability:	27.78 10^-24cm³
Surface Tension:	50.9 dyne/cm	Density:	1.249 g/cm³
Flash Point:	198.6 °C	Enthalpy of Vaporization:	65.63 kJ/mol
Boiling Point:	404.8 °C at 760 mmHg	Vapour Pressure:	9.2E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 9.59E-005 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):  56.21
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1091.9 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 :   2.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.731E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -8.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3014
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2174  (months      )
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1557
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2275
 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):  0.0128 Pa (9.59E-005 mm Hg)
  Log Koa (Koawin est  ): 11.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.0344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0084 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3668 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.0268 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.342 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5815
      Log Koc:  3.765 

 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 = 0.857 (BCF = 7.201)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.062E+006  hours   (1.693E+005 days)
    Half-Life from Model Lake : 4.431E+007  hours   (1.846E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.00113         8.24         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.335           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

SimBioSys LASSO

RSC Databases