InChI=1/C22H13Cl3N2O/c23-15-8-7-14(19(25)12-15)4-3-11-26-16-9-10-21-20(13-16)27-22(28-21)17-5-1-2-6-18(17)24/h1-13H/b4-3+,26-11+

Inherent Properties, Identifiers and References

ChemSpider ID:	1620435
Empirical Formula:	C₂₂H₁₃Cl₃N₂O
Molecular Weight:	427.7104
Nominal Mass:	426 Da
Average Mass:	427.7104 Da
Monoisotopic Mass:	426.009346 Da

Systematic Name:

2-(2-chlorophenyl)-N-[(1E,2E)-3-(2,4-dichlorophenyl)prop-2-en-1-ylidene]-1,3-benzoxazol-5-amine

SMILES:

Clc1ccc(c(Cl)c1)\C=C\C=N\c2cc3nc(oc3cc2)c4ccccc4Cl Copy

InChI:

InChI=1/C22H13Cl3N2O/c23-15-8-7-14(19(25)12-15)4-3-11-26-16-9-10-21-20(13-16)27-22(28-21)17-5-1-2-6-18(17)24/h1-13H/b4-3+,26-11+ Copy

InChIKey:

UMMQOWRJBFAPFS-HDMKSOMJBP

Std. InChI:

InChI=1S/C22H13Cl3N2O/c23-15-8-7-14(19(25)12-15)4-3-11-26-16-9-10-21-20(13-16)27-22(28-21)17-5-1-2-6-18(17)24/h1-13H/b4-3+,26-11+ Copy

Std. InChIKey:

UMMQOWRJBFAPFS-HDMKSOMJSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	7.54	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.54	ACD/LogD (pH 7.4):	7.54
ACD/BCF (pH 5.5):	315417.75	ACD/BCF (pH 7.4):	315460.69
ACD/KOC (pH 5.5):	300371.84	ACD/KOC (pH 7.4):	300412.75
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	38.39 Å²
Index of Refraction:	1.647	Molar Refractivity:	115.04 cm³
Molar Volume:	316.3 cm³	Polarizability:	45.6 10^-24cm³
Surface Tension:	47.3 dyne/cm	Density:	1.35 g/cm³
Flash Point:	300.1 °C	Enthalpy of Vaporization:	82.65 kJ/mol
Boiling Point:	572.7 °C at 760 mmHg	Vapour Pressure:	1.58E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.27E-009 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):  0.001002
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012858 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0033
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6342  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7346  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4979
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6379
 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):  4.36E-007 Pa (3.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88 
       Octanol/air (Koa) model:  515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9496 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.5496 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.917 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.722 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.134E+007
      Log Koc:  7.853 

 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 = 4.274 (BCF = 1.877e+004)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.234E+006  hours   (1.764E+005 days)
    Half-Life from Model Lake : 4.619E+007  hours   (1.924E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0073          1.96         1000       
   Water     0.763           4.32e+003    1000       
   Soil      41.7            8.64e+003    1000       
   Sediment  57.5            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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