InChI=1/C15H13NO3/c1-19-13-9-7-12(8-10-13)15(17)14(16-18)11-5-3-2-4-6-11/h2-10,18H,1H3/b16-14-

Inherent Properties, Identifiers and References

ChemSpider ID:	4920634
Empirical Formula:	C₁₅H₁₃NO₃
Molecular Weight:	255.2686
Nominal Mass:	255 Da
Average Mass:	255.2686 Da
Monoisotopic Mass:	255.089543 Da

Systematic Name:

(2Z)-1-(4-methoxyphenyl)-2-phenylethane-1,2-dione 2-oxime

SMILES:

O=C(c1ccc(OC)cc1)/C(=N\O)c2ccccc2 Copy

InChI:

InChI=1/C15H13NO3/c1-19-13-9-7-12(8-10-13)15(17)14(16-18)11-5-3-2-4-6-11/h2-10,18H,1H3/b16-14- Copy

InChIKey:

SDDQJPHXDSRUQR-PEZBUJJGBI

Std. InChI:

InChI=1S/C15H13NO3/c1-19-13-9-7-12(8-10-13)15(17)14(16-18)11-5-3-2-4-6-11/h2-10,18H,1H3/b16-14- Copy

Std. InChIKey:

SDDQJPHXDSRUQR-PEZBUJJGSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.20	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	47.89 Å²
Index of Refraction:	1.567	Molar Refractivity:	72.53 cm³
Molar Volume:	221.9 cm³	Polarizability:	28.75 10^-24cm³
Surface Tension:	42.4 dyne/cm	Density:	1.14 g/cm³
Flash Point:	214.4 °C	Enthalpy of Vaporization:	72.36 kJ/mol
Boiling Point:	430.9 °C at 760 mmHg	Vapour Pressure:	3.44E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  1.311
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.283 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -8.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8928
   Biowin2 (Non-Linear Model)     :   0.9516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3400
   Biowin6 (MITI Non-Linear Model):   0.1698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0981
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  9.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7282 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4519
      Log Koc:  3.655 

 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 = 3.111 (BCF = 1292)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+007  hours   (6.935E+005 days)
    Half-Life from Model Lake : 1.816E+008  hours   (7.566E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.00293         10.4         1000       
   Water     8.41            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  17.3            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

SimBioSys LASSO

RSC Databases