InChI=1/C24H20N4O3/c1-22-20(17-8-10-18(29-2)11-9-17)24(15-27,21(28)31-22)23(13-25,14-26)19(30-22)12-16-6-4-3-5-7-16/h3-11,19-20,28H,12H2,1-2H3/b28-21-

Inherent Properties, Identifiers and References

ChemSpider ID:	3666457
Empirical Formula:	C₂₄H₂₀N₄O₃
Molecular Weight:	412.4406
Nominal Mass:	412 Da
Average Mass:	412.4406 Da
Monoisotopic Mass:	412.153541 Da

Systematic Name:

(6Z)-3-benzyl-6-imino-8-(4-methoxyphenyl)-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

SMILES:

N#CC3(C#N)C(OC2(OC(=[N@H])C3(C#N)C2c1ccc(OC)cc1)C)Cc4ccccc4 Copy

InChI:

InChI=1/C24H20N4O3/c1-22-20(17-8-10-18(29-2)11-9-17)24(15-27,21(28)31-22)23(13-25,14-26)19(30-22)12-16-6-4-3-5-7-16/h3-11,19-20,28H,12H2,1-2H3/b28-21- Copy

InChIKey:

ZDXOMLHCSYGGPY-HFTWOUSFBY

Std. InChI:

InChI=1S/C24H20N4O3/c1-22-20(17-8-10-18(29-2)11-9-17)24(15-27,21(28)31-22)23(13-25,14-26)19(30-22)12-16-6-4-3-5-7-16/h3-11,19-20,28H,12H2,1-2H3/b28-21- Copy

Std. InChIKey:

ZDXOMLHCSYGGPY-HFTWOUSFSA-N

Patents

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Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	4.34	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.33	ACD/LogD (pH 7.4):	4.34
ACD/BCF (pH 5.5):	1131.3	ACD/BCF (pH 7.4):	1175.12
ACD/KOC (pH 5.5):	5279.57	ACD/KOC (pH 7.4):	5484.07
#H bond acceptors:	7	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	111.42 Å²
Index of Refraction:	1.631	Molar Refractivity:	116.01 cm³
Molar Volume:	325.5 cm³	Polarizability:	45.99 10^-24cm³
Surface Tension:	52.7 dyne/cm	Density:	1.26 g/cm³
Flash Point:	345.7 °C	Enthalpy of Vaporization:	95.54 kJ/mol
Boiling Point:	648 °C at 760 mmHg	Vapour Pressure:	1.12E-16 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-013  (Modified Grain method)
    Subcooled liquid VP: 5.55E-011 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):  0.0406
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -18.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2097  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5320  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1214
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2094
 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):  7.4E-009 Pa (5.55E-011 mm Hg)
  Log Koa (Koawin est  ): 24.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  405 
       Octanol/air (Koa) model:  2.9E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4256 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.499E+004
      Log Koc:  4.653 

 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 = 3.389 (BCF = 2450)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.818E+017  hours   (1.174E+016 days)
    Half-Life from Model Lake : 3.074E+018  hours   (1.281E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       1.59e-010       4.55         1000       
   Water     2.33            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  22              3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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