ChemSpider 2D Image | 2-{[4-(4-Chlorophenyl)-1-phthalazinyl]oxy}-N,N-diethylethanamine | C20H22ClN3O

2-{[4-(4-Chlorophenyl)-1-phthalazinyl]oxy}-N,N-diethylethanamine

  • Molecular FormulaC20H22ClN3O
  • Average mass355.861 Da
  • Monoisotopic mass355.145142 Da
  • ChemSpider ID2159489

More details:

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

2-{[4-(4-Chlorophényl)-1-phtalazinyl]oxy}-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
2-{[4-(4-Chlorophenyl)-1-phthalazinyl]oxy}-N,N-diethylethanamine [ACD/IUPAC Name]
2-{[4-(4-chlorophenyl)phthalazin-1-yl]oxy}-N,N-diethylethanamine
2-{[4-(4-Chlorphenyl)-1-phthalazinyl]oxy}-N,N-diethylethanamin [German] [ACD/IUPAC Name]
Ethanamine, 2-[[4-(4-chlorophenyl)-1-phthalazinyl]oxy]-N,N-diethyl- [ACD/Index Name]
(2-{[4-(4-chlorophenyl)-1-phthalazinyl]oxy}ethyl)diethylamine
(2-{[4-(4-CHLOROPHENYL)PHTHALAZIN-1-YL]OXY}ETHYL)DIETHYLAMINE
{2-[4-(4-Chloro-phenyl)-phthalazin-1-yloxy]-ethyl}-diethyl-amine
2-[4-(4-chlorophenyl)phthalazin-1-yl]oxy-N,N-diethylethanamine
361997-87-7 [RN]

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

ChemDiv1_006241 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.9±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 2.49
    ACD/KOC (pH 5.5): 9.43
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 44.84
    ACD/KOC (pH 7.4): 169.92
    Polar Surface Area: 38 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 301.0±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  5.208
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.714E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3224
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8932  (months      )
   Biowin4 (Primary Survey Model) :   2.9581  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0342
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2817
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 14.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6505 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.388E+005
      Log Koc:  5.142 

 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 = 2.950 (BCF = 890.7)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+008  hours   (4.611E+006 days)
    Half-Life from Model Lake : 1.207E+009  hours   (5.03E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00462         2.01         1000       
   Water     7.4             1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  12.7            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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