InChI=1/C15H16N2O2/c1-3-9-17-10-7-13(8-11-17)5-6-14(12-16)15(18)19-4-2/h3,5-8,10-11H,1,4,9H2,2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	289886
Empirical Formula:	C₁₅H₁₆N₂O₂
Molecular Weight:	256.2997
Nominal Mass:	256 Da
Average Mass:	256.2997 Da
Monoisotopic Mass:	256.121178 Da

Systematic Name:

ethyl 2-cyano-4-[1-(prop-2-en-1-yl)pyridin-4(1H)-ylidene]but-2-enoate

SMILES:

N#CC(C(=O)OCC)=C\C=C\1/C=C\N(/C=C/1)C\C=C Copy

InChI:

InChI=1/C15H16N2O2/c1-3-9-17-10-7-13(8-11-17)5-6-14(12-16)15(18)19-4-2/h3,5-8,10-11H,1,4,9H2,2H3 Copy

InChIKey:

YBLJJUJKZAXDPG-UHFFFAOYAG

Std. InChI:

InChI=1S/C15H16N2O2/c1-3-9-17-10-7-13(8-11-17)5-6-14(12-16)15(18)19-4-2/h3,5-8,10-11H,1,4,9H2,2H3 Copy

Std. InChIKey:

YBLJJUJKZAXDPG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	0.14	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	53.33 Å²
Index of Refraction:	1.588	Molar Refractivity:	75.15 cm³
Molar Volume:	223.3 cm³	Polarizability:	29.79 10^-24cm³
Surface Tension:	50.2 dyne/cm	Density:	1.147 g/cm³
Flash Point:	179.1 °C	Enthalpy of Vaporization:	61.97 kJ/mol
Boiling Point:	372.5 °C at 760 mmHg	Vapour Pressure:	9.57E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-006  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  5.247
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7059.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -7.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4351
   Biowin6 (MITI Non-Linear Model):   0.1303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7562
 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):  0.00436 Pa (3.27E-005 mm Hg)
  Log Koa (Koawin est  ): 11.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000688 
       Octanol/air (Koa) model:  0.0982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.6955 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.590500 E-17 cm3/molecule-sec
      Half-Life =     0.721 Days (at 7E11 mol/cm3)
      Half-Life =     17.293 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1302
      Log Koc:  3.115 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.324 (BCF = 210.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+006  hours   (7.511E+004 days)
    Half-Life from Model Lake : 1.966E+007  hours   (8.194E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00364         1.38         1000       
   Water     11.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.28            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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