InChI=1/C19H22N4O3/c1-24-15-10-13(11-16(25-2)18(15)26-3)9-14(12-20)19-22-21-17-7-5-4-6-8-23(17)19/h9-11H,4-8H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3341010
Empirical Formula:	C₁₉H₂₂N₄O₃
Molecular Weight:	354.403
Nominal Mass:	354 Da
Average Mass:	354.403 Da
Monoisotopic Mass:	354.169191 Da

Systematic Name:

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

SMILES:

N#CC(=Cc1cc(OC)c(OC)c(OC)c1)c2nnc3n2CCCCC3 Copy

InChI:

InChI=1/C19H22N4O3/c1-24-15-10-13(11-16(25-2)18(15)26-3)9-14(12-20)19-22-21-17-7-5-4-6-8-23(17)19/h9-11H,4-8H2,1-3H3 Copy

InChIKey:

SIXIUVQONTZBPY-UHFFFAOYAG

Std. InChI:

InChI=1S/C19H22N4O3/c1-24-15-10-13(11-16(25-2)18(15)26-3)9-14(12-20)19-22-21-17-7-5-4-6-8-23(17)19/h9-11H,4-8H2,1-3H3 Copy

Std. InChIKey:

SIXIUVQONTZBPY-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	2.62	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.62	ACD/LogD (pH 7.4):	2.62
ACD/BCF (pH 5.5):	57.62	ACD/BCF (pH 7.4):	57.65
ACD/KOC (pH 5.5):	633.54	ACD/KOC (pH 7.4):	633.88
#H bond acceptors:	7	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	82.19 Å²
Index of Refraction:	1.599	Molar Refractivity:	98.05 cm³
Molar Volume:	286.7 cm³	Polarizability:	38.87 10^-24cm³
Surface Tension:	44.2 dyne/cm	Density:	1.23 g/cm³
Flash Point:	302.2 °C	Enthalpy of Vaporization:	86.28 kJ/mol
Boiling Point:	576.1 °C at 760 mmHg	Vapour Pressure:	2.83E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-010  (Modified Grain method)
    Subcooled liquid VP: 4.79E-008 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):  12.5
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.101 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 :   3.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.041E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3362
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0844  (months      )
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2652
 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):  6.39E-006 Pa (4.79E-008 mm Hg)
  Log Koa (Koawin est  ): 13.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  9.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.8975 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.362E+005
      Log Koc:  5.373 

 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 = 1.467 (BCF = 29.31)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.805E+009  hours   (1.169E+008 days)
    Half-Life from Model Lake :  3.06E+010  hours   (1.275E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       5.47e-005       1.13         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

SimBioSys LASSO