InChI=1/C22H17NO/c24-22(16-11-18-7-3-1-4-8-18)20-12-14-21(15-13-20)23-17-19-9-5-2-6-10-19/h1-17H/b16-11+,23-17+

Inherent Properties, Identifiers and References

ChemSpider ID:	4510321
Empirical Formula:	C₂₂H₁₇NO
Molecular Weight:	311.3765
Nominal Mass:	311 Da
Average Mass:	311.3765 Da
Monoisotopic Mass:	311.131014 Da

Systematic Name:

(2E)-3-phenyl-1-(4-{[(1E)-phenylmethylidene]amino}phenyl)prop-2-en-1-one

SMILES:

O=C(c2ccc(/N=C/c1ccccc1)cc2)\C=C\c3ccccc3 Copy

InChI:

InChI=1/C22H17NO/c24-22(16-11-18-7-3-1-4-8-18)20-12-14-21(15-13-20)23-17-19-9-5-2-6-10-19/h1-17H/b16-11+,23-17+ Copy

InChIKey:

AWZUBXVXZYOHJJ-XGJDHLGVBN

Std. InChI:

InChI=1S/C22H17NO/c24-22(16-11-18-7-3-1-4-8-18)20-12-14-21(15-13-20)23-17-19-9-5-2-6-10-19/h1-17H/b16-11+,23-17+ Copy

Std. InChIKey:

AWZUBXVXZYOHJJ-XGJDHLGVSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.07	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.06	ACD/LogD (pH 7.4):	5.06
ACD/BCF (pH 5.5):	4157.91	ACD/BCF (pH 7.4):	4159.5
ACD/KOC (pH 5.5):	13549.93	ACD/KOC (pH 7.4):	13555.11
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	29.43 Å²
Index of Refraction:	1.575	Molar Refractivity:	100.19 cm³
Molar Volume:	303.1 cm³	Polarizability:	39.72 10^-24cm³
Surface Tension:	40.5 dyne/cm	Density:	1.02 g/cm³
Flash Point:	209.1 °C	Enthalpy of Vaporization:	78.04 kJ/mol
Boiling Point:	509.7 °C at 760 mmHg	Vapour Pressure:	1.65E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 6.83E-007 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):  0.7361
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79095 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -6.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8623
   Biowin2 (Non-Linear Model)     :   0.8497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0212
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5694
 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):  9.11E-005 Pa (6.83E-007 mm Hg)
  Log Koa (Koawin est  ): 11.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  0.894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2580 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.9180 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.387 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.021 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.52E+005
      Log Koc:  5.655 

 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 = 2.207 (BCF = 161)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.442E+005  hours   (1.018E+004 days)
    Half-Life from Model Lake : 2.665E+006  hours   (1.11E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0479          6.57         1000       
   Water     9.64            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

SimBioSys LASSO