InChI=1/C25H18Cl2N4O2/c26-17-6-7-18(19(27)11-17)21-23(12-28,13-29)24(14-30)20-10-16(15-4-2-1-3-5-15)8-9-25(20,32-21)33-22(24)31/h1-7,11,16,20-21,31H,8-10H2/b31-22-

Inherent Properties, Identifiers and References

ChemSpider ID:	3665095
Empirical Formula:	C₂₅H₁₈Cl₂N₄O₂
Molecular Weight:	477.342
Nominal Mass:	476 Da
Average Mass:	477.342 Da
Monoisotopic Mass:	476.080681 Da

Systematic Name:

2-(2,4-dichlorophenyl)-10-imino-6-phenyltetrahydro-8a,4-(epoxymethano)chromene-3,3,4(2H,4aH)-tricarbonitrile

SMILES:

Clc1ccc(c(Cl)c1)C5OC43OC(=[N@H])C(C#N)(C4CC(c2ccccc2)CC3)C5(C#N)C#N Copy

InChI:

InChI=1/C25H18Cl2N4O2/c26-17-6-7-18(19(27)11-17)21-23(12-28,13-29)24(14-30)20-10-16(15-4-2-1-3-5-15)8-9-25(20,32-21)33-22(24)31/h1-7,11,16,20-21,31H,8-10H2/b31-22- Copy

InChIKey:

VMPQMIHJKKHTPY-VAMRJTSQBN

Std. InChI:

InChI=1S/C25H18Cl2N4O2/c26-17-6-7-18(19(27)11-17)21-23(12-28,13-29)24(14-30)20-10-16(15-4-2-1-3-5-15)8-9-25(20,32-21)33-22(24)31/h1-7,11,16,20-21,31H,8-10H2/b31-22- Copy

Std. InChIKey:

VMPQMIHJKKHTPY-VAMRJTSQSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	6.19	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.19	ACD/LogD (pH 7.4):	6.19
ACD/BCF (pH 5.5):	29457.76	ACD/BCF (pH 7.4):	29926.58
ACD/KOC (pH 5.5):	54785.25	ACD/KOC (pH 7.4):	55657.16
#H bond acceptors:	6	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	102.19 Å²
Index of Refraction:	1.699	Molar Refractivity:	126.25 cm³
Molar Volume:	326.8 cm³	Polarizability:	50.05 10^-24cm³
Surface Tension:	61.3 dyne/cm	Density:	1.46 g/cm³
Flash Point:	374.8 °C	Enthalpy of Vaporization:	101.95 kJ/mol
Boiling Point:	696.1 °C at 760 mmHg	Vapour Pressure:	3.18E-19 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-015  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.0006025
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010425 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 :   3.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.798E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -17.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.4771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7861  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0991  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1585
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1425
 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):  6.59E-010 Pa (4.94E-012 mm Hg)
  Log Koa (Koawin est  ): 24.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+003 
       Octanol/air (Koa) model:  1.85E+012 
   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 =  36.6993 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.497 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    :  6.469E+005
      Log Koc:  5.811 

 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 = 4.669 (BCF = 4.667e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.208E+016  hours   (1.753E+015 days)
    Half-Life from Model Lake :  4.59E+017  hours   (1.913E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       1.02e-008       6.99         1000       
   Water     0.664           4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

SimBioSys LASSO

RSC Databases