ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-4-(4-methyl-1-piperazinyl)phthalazine | C21H24N4

1-(3,4-Dimethylphenyl)-4-(4-methyl-1-piperazinyl)phthalazine

  • Molecular FormulaC21H24N4
  • Average mass332.442 Da
  • Monoisotopic mass332.200104 Da
  • ChemSpider ID4912383

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(3,4-Diméthylphényl)-4-(4-méthyl-1-pipérazinyl)phtalazine [French] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-4-(4-methyl-1-piperazinyl)phthalazin [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-4-(4-methyl-1-piperazinyl)phthalazine [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-4-(4-methylpiperazin-1-yl)phthalazine
Phthalazine, 1-(3,4-dimethylphenyl)-4-(4-methyl-1-piperazinyl)- [ACD/Index Name]
4-(3,4-dimethylphenyl)-1-(4-methylpiperazinyl)phthalazine

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_009115 [DBID]
EU-0076404 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.8±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 6.24
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 134.36
ACD/KOC (pH 7.4): 706.86
Polar Surface Area: 32 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 291.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-011  (Modified Grain method)
    Subcooled liquid VP: 7.72E-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):  9.602
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  329.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.692E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2881
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8052  (months      )
   Biowin4 (Primary Survey Model) :   2.6550  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2268
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2848
 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):  1.03E-006 Pa (7.72E-009 mm Hg)
  Log Koa (Koawin est  ): 15.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  1.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8378 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.074E+005
      Log Koc:  5.488 

 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 = 2.837 (BCF = 687.4)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.822E+009  hours   (3.676E+008 days)
    Half-Life from Model Lake : 9.625E+010  hours   (4.01E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       8.89e-005       1.76         1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  9.09            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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