InChI=1/C20H21N3O2/c1-4-23(5-2)20(24)15-12-10-14(11-13-15)18-16-8-6-7-9-17(16)19(25-3)22-21-18/h6-13H,4-5H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4912830
Empirical Formula:	C₂₀H₂₁N₃O₂
Molecular Weight:	335.3996
Nominal Mass:	335 Da
Average Mass:	335.3996 Da
Monoisotopic Mass:	335.163377 Da

Systematic Name:

N,N-diethyl-4-(4-methoxyphthalazin-1-yl)benzamide

SMILES:

O=C(N(CC)CC)c3ccc(c2nnc(OC)c1ccccc12)cc3 Copy

InChI:

InChI=1/C20H21N3O2/c1-4-23(5-2)20(24)15-12-10-14(11-13-15)18-16-8-6-7-9-17(16)19(25-3)22-21-18/h6-13H,4-5H2,1-3H3 Copy

InChIKey:

GVQXVUVDNSTWKS-UHFFFAOYAU

Std. InChI:

InChI=1S/C20H21N3O2/c1-4-23(5-2)20(24)15-12-10-14(11-13-15)18-16-8-6-7-9-17(16)19(25-3)22-21-18/h6-13H,4-5H2,1-3H3 Copy

Std. InChIKey:

GVQXVUVDNSTWKS-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.69	# 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:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	55.32 Å²
Index of Refraction:	1.606	Molar Refractivity:	99.19 cm³
Molar Volume:	287.5 cm³	Polarizability:	39.32 10^-24cm³
Surface Tension:	48.6 dyne/cm	Density:	1.166 g/cm³
Flash Point:	298 °C	Enthalpy of Vaporization:	85.4 kJ/mol
Boiling Point:	569.1 °C at 760 mmHg	Vapour Pressure:	5.74E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-009 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):  15.98
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -11.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9299
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2020
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5040
 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):  3.08E-007 Pa (2.31E-009 mm Hg)
  Log Koa (Koawin est  ): 14.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74 
       Octanol/air (Koa) model:  200 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7926 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.117E+004
      Log Koc:  4.048 

 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 = 1.713 (BCF = 51.63)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.648E+010  hours   (1.103E+009 days)
    Half-Life from Model Lake : 2.888E+011  hours   (1.203E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000182        7.6          1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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