ChemSpider 2D Image | 4-(4-Chlorophenyl)-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1(2H)-phthalazinone | C20H18ClN3O2

4-(4-Chlorophenyl)-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1(2H)-phthalazinone

  • Molecular FormulaC20H18ClN3O2
  • Average mass367.829 Da
  • Monoisotopic mass367.108765 Da
  • ChemSpider ID1081240

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

1(2H)-Phthalazinone, 4-(4-chlorophenyl)-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
4-(4-Chloro-phenyl)-2-(2-oxo-2-pyrrolidin-1-yl-ethyl)-2H-phthalazin-1-one
4-(4-Chlorophényl)-2-[2-oxo-2-(1-pyrrolidinyl)éthyl]-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(4-Chlorphenyl)-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(4-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-one
4-(4-chlorophenyl)-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phthalazin-1(2H)-one
4-(4-CHLOROPHENYL)-2-[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]PHTHALAZIN-1-ONE
694460-93-0 [RN]
AC1LPLGM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06574905 [DBID]
ZINC01110859 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 574.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.1±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 101.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.02
    ACD/KOC (pH 5.5): 1196.35
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.02
    ACD/KOC (pH 7.4): 1196.36
    Polar Surface Area: 53 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 270.6±7.0 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  57.92
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -9.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6002
   Biowin2 (Non-Linear Model)     :   0.1767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1255  (months      )
   Biowin4 (Primary Survey Model) :   3.3571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0553
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3516
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 11.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  0.208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2712 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.774 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    :  9.031E+004
      Log Koc:  4.956 

 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 = 1.032 (BCF = 10.77)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.189E+008  hours   (9.12E+006 days)
    Half-Life from Model Lake : 2.388E+009  hours   (9.95E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.0167          5.55         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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