InChI=1/C14H12N2O/c1-11(8-13(9-15)10-16)7-12-3-5-14(17-2)6-4-12/h3-8H,1-2H3/b11-7+

Inherent Properties, Identifiers and References

ChemSpider ID:	4534837
Empirical Formula:	C₁₄H₁₂N₂O
Molecular Weight:	224.2579
Nominal Mass:	224 Da
Average Mass:	224.2579 Da
Monoisotopic Mass:	224.094963 Da

Systematic Name:

2-[(E)-3-(4-methoxyphenyl)-2-methyl-prop-2-enylidene]propanedinitrile

SMILES:

N#C/C(C#N)=C\C(=C\c1ccc(OC)cc1)C Copy

InChI:

InChI=1/C14H12N2O/c1-11(8-13(9-15)10-16)7-12-3-5-14(17-2)6-4-12/h3-8H,1-2H3/b11-7+ Copy

InChIKey:

BGLPDUTZAQPOTP-YRNVUSSQBE

Std. InChI:

InChI=1S/C14H12N2O/c1-11(8-13(9-15)10-16)7-12-3-5-14(17-2)6-4-12/h3-8H,1-2H3/b11-7+ Copy

Std. InChIKey:

BGLPDUTZAQPOTP-YRNVUSSQSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	2.27	# 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:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	56.81 Å²
Index of Refraction:	1.582	Molar Refractivity:	66.92 cm³
Molar Volume:	200.4 cm³	Polarizability:	26.53 10^-24cm³
Surface Tension:	46 dyne/cm	Density:	1.118 g/cm³
Flash Point:	167.7 °C	Enthalpy of Vaporization:	66.38 kJ/mol
Boiling Point:	411.4 °C at 760 mmHg	Vapour Pressure:	5.61E-07 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):  385.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-006  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  17.78
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  769.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.635E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3867
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4296
   Biowin6 (MITI Non-Linear Model):   0.1706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3262
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8388 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157950 E-17 cm3/molecule-sec
      Half-Life =     7.255 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4097
      Log Koc:  3.613 

 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 = 2.004 (BCF = 101)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.446E+005  hours   (2.269E+004 days)
    Half-Life from Model Lake : 5.941E+006  hours   (2.475E+005 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       0.012           8.76         1000       
   Water     11.8            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.876           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

SimBioSys LASSO