InChI=1/C14H14N2O2/c1-3-17-13-5-6-14(18-4-2)12(8-13)7-11(9-15)10-16/h5-8H,3-4H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	525315
Empirical Formula:	C₁₄H₁₄N₂O₂
Molecular Weight:	242.2732
Nominal Mass:	242 Da
Average Mass:	242.2732 Da
Monoisotopic Mass:	242.105528 Da

Systematic Name:

(2,5-diethoxybenzylidene)propanedinitrile

SMILES:

N#C/C(C#N)=C\c1cc(OCC)ccc1OCC Copy

InChI:

InChI=1/C14H14N2O2/c1-3-17-13-5-6-14(18-4-2)12(8-13)7-11(9-15)10-16/h5-8H,3-4H2,1-2H3 Copy

InChIKey:

LVIWWBUSTJUWDV-UHFFFAOYAU

Std. InChI:

InChI=1S/C14H14N2O2/c1-3-17-13-5-6-14(18-4-2)12(8-13)7-11(9-15)10-16/h5-8H,3-4H2,1-2H3 Copy

Std. InChIKey:

LVIWWBUSTJUWDV-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

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

ACD/LogP:	3.07	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.07	ACD/LogD (pH 7.4):	3.07
ACD/BCF (pH 5.5):	126.2	ACD/BCF (pH 7.4):	126.2
ACD/KOC (pH 5.5):	1110.59	ACD/KOC (pH 7.4):	1110.59
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	66.04 Å²
Index of Refraction:	1.557	Molar Refractivity:	69.06 cm³
Molar Volume:	214.5 cm³	Polarizability:	27.38 10^-24cm³
Surface Tension:	45 dyne/cm	Density:	1.129 g/cm³
Flash Point:	162.7 °C	Enthalpy of Vaporization:	65.79 kJ/mol
Boiling Point:	406.2 °C at 760 mmHg	Vapour Pressure:	8.26E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-007  (Modified Grain method)
    Subcooled liquid VP: 9.86E-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):  23.28
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  370.63 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 :   8.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.531E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -8.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5100
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6556
   Biowin6 (MITI Non-Linear Model):   0.4829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7251
 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):  0.00131 Pa (9.86E-006 mm Hg)
  Log Koa (Koawin est  ): 11.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0761 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0594 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.004 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1838
      Log Koc:  3.264 

 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 = 1.811 (BCF = 64.66)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+007  hours   (4.483E+005 days)
    Half-Life from Model Lake : 1.174E+008  hours   (4.891E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000696        7.99         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.498           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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