InChI=1/C16H14N2O3/c1-21-14-10-8-13(9-11-14)5-4-12-17-15-6-2-3-7-16(15)18(19)20/h2-12H,1H3/b5-4+,17-12+

Inherent Properties, Identifiers and References

ChemSpider ID:	4874119
Empirical Formula:	C₁₆H₁₄N₂O₃
Molecular Weight:	282.294
Nominal Mass:	282 Da
Average Mass:	282.294 Da
Monoisotopic Mass:	282.100442 Da

Systematic Name:

N-[(1E,2E)-3-(4-methoxyphenyl)prop-2-en-1-ylidene]-2-nitroaniline

SMILES:

[O-][N+](=O)c2ccccc2\N=C\C=C\c1ccc(OC)cc1 Copy

InChI:

InChI=1/C16H14N2O3/c1-21-14-10-8-13(9-11-14)5-4-12-17-15-6-2-3-7-16(15)18(19)20/h2-12H,1H3/b5-4+,17-12+ Copy

InChIKey:

QIQZZMYLAMVIIT-LIRSHIKOBQ

Std. InChI:

InChI=1S/C16H14N2O3/c1-21-14-10-8-13(9-11-14)5-4-12-17-15-6-2-3-7-16(15)18(19)20/h2-12H,1H3/b5-4+,17-12+ Copy

Std. InChIKey:

QIQZZMYLAMVIIT-LIRSHIKOSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	5.14	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.14	ACD/LogD (pH 7.4):	5.14
ACD/BCF (pH 5.5):	4749.38	ACD/BCF (pH 7.4):	4759.45
ACD/KOC (pH 5.5):	14895.83	ACD/KOC (pH 7.4):	14927.41
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	67.41 Å²
Index of Refraction:	1.565	Molar Refractivity:	81.1 cm³
Molar Volume:	248.8 cm³	Polarizability:	32.15 10^-24cm³
Surface Tension:	43.5 dyne/cm	Density:	1.13 g/cm³
Flash Point:	245.5 °C	Enthalpy of Vaporization:	71.86 kJ/mol
Boiling Point:	482.3 °C at 760 mmHg	Vapour Pressure:	5.44E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-007  (Modified Grain method)
    Subcooled liquid VP: 6.23E-006 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):  2.487
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.914E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -6.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4400
   Biowin2 (Non-Linear Model)     :   0.2209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0922
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3559
 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):  0.000831 Pa (6.23E-006 mm Hg)
  Log Koa (Koawin est  ): 10.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00361 
       Octanol/air (Koa) model:  0.00991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5737 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.1737 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.472 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): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.937E+004
      Log Koc:  4.774 

 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 = 2.723 (BCF = 527.9)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.891E+004  hours   (2454 days)
    Half-Life from Model Lake : 6.428E+005  hours   (2.678E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0459          1.79         1000       
   Water     13.6            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  8.91            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

SimBioSys LASSO