ChemSpider 2D Image | 4-(4-Chlorophenyl)-N-[2-(1-pyrrolidinyl)ethyl]-1-phthalazinamine | C20H21ClN4

4-(4-Chlorophenyl)-N-[2-(1-pyrrolidinyl)ethyl]-1-phthalazinamine

  • Molecular FormulaC20H21ClN4
  • Average mass352.861 Da
  • Monoisotopic mass352.145477 Da
  • ChemSpider ID912089

More details:

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

1-Phthalazinamine, 4-(4-chlorophenyl)-N-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
4-(4-Chlorophényl)-N-[2-(1-pyrrolidinyl)éthyl]-1-phtalazinamine [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)-N-[2-(1-pyrrolidinyl)ethyl]-1-phthalazinamine [ACD/IUPAC Name]
4-(4-Chlorophenyl)-N-[2-(pyrrolidin-1-yl)ethyl]phthalazin-1-amine
4-(4-Chlorphenyl)-N-[2-(1-pyrrolidinyl)ethyl]-1-phthalazinamin [German] [ACD/IUPAC Name]
[4-(4-chlorophenyl)phthalazinyl](2-pyrrolidinylethyl)amine
312747-24-3 [RN]
4-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethyl)phthalazin-1-amine

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

CBDivE_005112 [DBID]
ChemDiv1_000102 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.7±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.17
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 4.04
    ACD/KOC (pH 7.4): 19.70
    Polar Surface Area: 41 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 279.0±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  7.458
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -12.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0419
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8230  (months      )
   Biowin4 (Primary Survey Model) :   2.7769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3305
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1104
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 17.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  3.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5894 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.092E+005
      Log Koc:  5.707 

 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 = 2.826 (BCF = 669.1)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.737E+011  hours   (7.239E+009 days)
    Half-Life from Model Lake : 1.895E+012  hours   (7.898E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       1.11e-005       2.24         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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