ChemSpider 2D Image | 1-[4-(3,4-Dichlorophenyl)-1-piperazinyl]-4-(3,4-dimethylphenyl)phthalazine | C26H24Cl2N4

1-[4-(3,4-Dichlorophenyl)-1-piperazinyl]-4-(3,4-dimethylphenyl)phthalazine

  • Molecular FormulaC26H24Cl2N4
  • Average mass463.402 Da
  • Monoisotopic mass462.137787 Da
  • ChemSpider ID4917301

More details:

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

1-[4-(3,4-Dichlorophényl)-1-pipérazinyl]-4-(3,4-diméthylphényl)phtalazine [French] [ACD/IUPAC Name]
1-[4-(3,4-Dichlorophenyl)-1-piperazinyl]-4-(3,4-dimethylphenyl)phthalazine [ACD/IUPAC Name]
1-[4-(3,4-Dichlorphenyl)-1-piperazinyl]-4-(3,4-dimethylphenyl)phthalazin [German] [ACD/IUPAC Name]
Phthalazine, 1-[4-(3,4-dichlorophenyl)-1-piperazinyl]-4-(3,4-dimethylphenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 689.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 371.0±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 132.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 472.81
ACD/KOC (pH 5.5): 684.83
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 15589.61
ACD/KOC (pH 7.4): 22580.23
Polar Surface Area: 32 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 359.2±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) =  8.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-011 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):  0.0001753
       log Kow used: 8.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.852E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.01  (KowWin est)
  Log Kaw used:  -11.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1391
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1026  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1354  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5798
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2961
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 19.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  3.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.6740 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 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    :  4.27E+006
      Log Koc:  6.630 

 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 = 3.420 (BCF = 2629)
       log Kow used: 8.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.079E+009  hours   (3.366E+008 days)
    Half-Life from Model Lake : 8.814E+010  hours   (3.672E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00647         2.36         1000       
   Water     0.698           4.32e+003    1000       
   Soil      44.3            8.64e+003    1000       
   Sediment  55              3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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