InChI=1/C24H19NO7/c1-30-19-11-13-23(31-2)20(15-19)21(26)12-10-16-6-3-4-9-22(16)32-24(27)17-7-5-8-18(14-17)25(28)29/h3-15H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3682310
Empirical Formula:	C₂₄H₁₉NO₇
Molecular Weight:	433.4102
Nominal Mass:	433 Da
Average Mass:	433.4102 Da
Monoisotopic Mass:	433.116152 Da

Systematic Name:

2-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 3-nitrobenzoate

SMILES:

O=C(Oc2ccccc2C=CC(=O)c1cc(OC)ccc1OC)c3cccc([N+]([O-])=O)c3 Copy

InChI:

InChI=1/C24H19NO7/c1-30-19-11-13-23(31-2)20(15-19)21(26)12-10-16-6-3-4-9-22(16)32-24(27)17-7-5-8-18(14-17)25(28)29/h3-15H,1-2H3 Copy

InChIKey:

VAYVCROBKPFCAA-UHFFFAOYAB

Std. InChI:

InChI=1S/C24H19NO7/c1-30-19-11-13-23(31-2)20(15-19)21(26)12-10-16-6-3-4-9-22(16)32-24(27)17-7-5-8-18(14-17)25(28)29/h3-15H,1-2H3 Copy

Std. InChIKey:

VAYVCROBKPFCAA-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	5.24	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.24	ACD/LogD (pH 7.4):	5.24
ACD/BCF (pH 5.5):	5671.96	ACD/BCF (pH 7.4):	5671.96
ACD/KOC (pH 5.5):	16924.44	ACD/KOC (pH 7.4):	16924.44
#H bond acceptors:	8	#H bond donors:	0
#Freely Rotating Bonds:	9	Polar Surface Area:	107.65 Å²
Index of Refraction:	1.63	Molar Refractivity:	118.65 cm³
Molar Volume:	333 cm³	Polarizability:	47.03 10^-24cm³
Surface Tension:	52.6 dyne/cm	Density:	1.301 g/cm³
Flash Point:	267.3 °C	Enthalpy of Vaporization:	97.62 kJ/mol
Boiling Point:	663.7 °C at 760 mmHg	Vapour Pressure:	1.74E-17 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
    Subcooled liquid VP: 9.84E-010 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):  0.07643
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.574E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -12.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.9219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0733  (months      )
   Biowin4 (Primary Survey Model) :   3.4750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1907
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5979
 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):  1.31E-007 Pa (9.84E-010 mm Hg)
  Log Koa (Koawin est  ): 17.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.9 
       Octanol/air (Koa) model:  3.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4686 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.1286 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.172 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.976 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.234E+004
      Log Koc:  4.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.461E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.176  hours  
  Kb Half-Life at pH 7:       5.490  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.070 (BCF = 117.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+011  hours   (6.665E+009 days)
    Half-Life from Model Lake : 1.745E+012  hours   (7.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       4.65e-005       5.11         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

SimBioSys LASSO