InChI=1/C21H15N3O3/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)21(23-22-20)27-17-12-10-16(11-13-17)24(25)26/h2-13H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4914409
Empirical Formula:	C₂₁H₁₅N₃O₃
Molecular Weight:	357.3621
Nominal Mass:	357 Da
Average Mass:	357.3621 Da
Monoisotopic Mass:	357.111341 Da

Systematic Name:

1-(4-nitrophenoxy)-4-(p-tolyl)phthalazine

SMILES:

[O-][N+](=O)c4ccc(Oc2nnc(c1c2cccc1)c3ccc(cc3)C)cc4 Copy

InChI:

InChI=1/C21H15N3O3/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)21(23-22-20)27-17-12-10-16(11-13-17)24(25)26/h2-13H,1H3 Copy

InChIKey:

QMGQIBOZUCNSRZ-UHFFFAOYAG

Std. InChI:

InChI=1S/C21H15N3O3/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)21(23-22-20)27-17-12-10-16(11-13-17)24(25)26/h2-13H,1H3 Copy

Std. InChIKey:

QMGQIBOZUCNSRZ-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.09	# 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:	6	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	80.83 Å²
Index of Refraction:	1.672	Molar Refractivity:	102.68 cm³
Molar Volume:	273.9 cm³	Polarizability:	40.7 10^-24cm³
Surface Tension:	58.2 dyne/cm	Density:	1.304 g/cm³
Flash Point:	300.4 °C	Enthalpy of Vaporization:	82.7 kJ/mol
Boiling Point:	573.1 °C at 760 mmHg	Vapour Pressure:	1.52E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-012  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  0.0676
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -9.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4590
   Biowin2 (Non-Linear Model)     :   0.1482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1069  (months      )
   Biowin4 (Primary Survey Model) :   3.2323  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2033
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7169
 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):  6.55E-008 Pa (4.91E-010 mm Hg)
  Log Koa (Koawin est  ): 14.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.8 
       Octanol/air (Koa) model:  64.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6262 E-12 cm3/molecule-sec
      Half-Life =     1.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.273E+005
      Log Koc:  5.357 

 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 = 3.382 (BCF = 2411)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.919E+007  hours   (2.466E+006 days)
    Half-Life from Model Lake : 6.457E+008  hours   (2.69E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.09            33.7         1000       
   Water     5.3             1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

SimBioSys LASSO