InChI=1/C25H22N4O5/c1-23-20(15-8-6-5-7-9-15)25(14-28,22(29)34-23)24(12-26,13-27)21(33-23)19-17(31-3)10-16(30-2)11-18(19)32-4/h5-11,20-21,29H,1-4H3/b29-22-

Inherent Properties, Identifiers and References

ChemSpider ID:	3666157
Empirical Formula:	C₂₅H₂₂N₄O₅
Molecular Weight:	458.466
Nominal Mass:	458 Da
Average Mass:	458.466 Da
Monoisotopic Mass:	458.15902 Da

Systematic Name:

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

SMILES:

N#CC3(C#N)C(OC2(OC(=[N@H])C3(C#N)C2c1ccccc1)C)c4c(OC)cc(OC)cc4OC Copy

InChI:

InChI=1/C25H22N4O5/c1-23-20(15-8-6-5-7-9-15)25(14-28,22(29)34-23)24(12-26,13-27)21(33-23)19-17(31-3)10-16(30-2)11-18(19)32-4/h5-11,20-21,29H,1-4H3/b29-22- Copy

InChIKey:

VOHGUORXSHLNHM-IADYIPOJBV

Std. InChI:

InChI=1S/C25H22N4O5/c1-23-20(15-8-6-5-7-9-15)25(14-28,22(29)34-23)24(12-26,13-27)21(33-23)19-17(31-3)10-16(30-2)11-18(19)32-4/h5-11,20-21,29H,1-4H3/b29-22- Copy

Std. InChIKey:

VOHGUORXSHLNHM-IADYIPOJSA-N

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Predicted Properties

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

ACD/LogP:	3.90	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.89	ACD/LogD (pH 7.4):	3.9
ACD/BCF (pH 5.5):	529.59	ACD/BCF (pH 7.4):	542.85
ACD/KOC (pH 5.5):	3078.28	ACD/KOC (pH 7.4):	3155.34
#H bond acceptors:	9	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	129.88 Å²
Index of Refraction:	1.614	Molar Refractivity:	123.02 cm³
Molar Volume:	352.7 cm³	Polarizability:	48.77 10^-24cm³
Surface Tension:	50.3 dyne/cm	Density:	1.29 g/cm³
Flash Point:	368.3 °C	Enthalpy of Vaporization:	100.51 kJ/mol
Boiling Point:	685.4 °C at 760 mmHg	Vapour Pressure:	1.23E-18 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 6.41E-012 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):  0.03987
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39986 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 :   1.11E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -21.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1296
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6883  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7062
 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):  8.55E-010 Pa (6.41E-012 mm Hg)
  Log Koa (Koawin est  ): 26.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E+003 
       Octanol/air (Koa) model:  5.16E+013 
   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 = 222.8657 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  5.781E+004
      Log Koc:  4.762 

 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 = 3.136 (BCF = 1366)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+020  hours   (4.706E+018 days)
    Half-Life from Model Lake : 1.232E+021  hours   (5.134E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       4.4e-012        1.15         1000       
   Water     2.94            4.32e+003    1000       
   Soil      83.4            8.64e+003    1000       
   Sediment  13.6            3.89e+004    0          
     Persistence Time: 9.42e+003 hr

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