ChemSpider 2D Image | N'-[2-(4-Chlorophenyl)-4-quinazolinyl]-N,N-dimethyl-1,2-ethanediamine | C18H19ClN4

N'-[2-(4-Chlorophenyl)-4-quinazolinyl]-N,N-dimethyl-1,2-ethanediamine

  • Molecular FormulaC18H19ClN4
  • Average mass326.823 Da
  • Monoisotopic mass326.129822 Da
  • ChemSpider ID624424

More details:

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

1,2-Ethanediamine, N2-[2-(4-chlorophenyl)-4-quinazolinyl]-N1,N1-dimethyl- [ACD/Index Name]
N'-[2-(4-Chlorophenyl)-4-quinazolinyl]-N,N-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-[2-(4-Chlorophényl)-4-quinazolinyl]-N,N-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N'-[2-(4-Chlorphenyl)-4-chinazolinyl]-N,N-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
(2-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}ethyl)dimethylamine
2-(4-CHLOROPHENYL)-N-[2-(DIMETHYLAMINO)ETHYL]QUINAZOLIN-4-AMINE
308300-01-8 [RN]
N'-[2-(4-Chloro-phenyl)-quinazolin-4-yl]-N, N-dimethyl-ethane-1, 2-diamine
N-[2-(4-chlorophenyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
N1-[2-(4-chlorophenyl)-4-quinazolinyl]-N2,N2-dimethyl-1,2-ethanediamine

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

EU-0078487 [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: 417.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.2±28.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.26
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 11.40
    ACD/KOC (pH 7.4): 60.35
    Polar Surface Area: 41 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 263.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-007 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):  43.78
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -12.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0295
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8806  (months      )
   Biowin4 (Primary Survey Model) :   2.8145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3311
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7895
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 16.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  5.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.6347 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+005
      Log Koc:  5.080 

 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 = 2.273 (BCF = 187.7)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+011  hours   (5.326E+009 days)
    Half-Life from Model Lake : 1.395E+012  hours   (5.811E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       2.5e-007        2.52         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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