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ChemSpider 2D Image | 2-(4-Chlorophenyl)-4-(4-methyl-1-piperazinyl)quinazoline | C19H19ClN4

2-(4-Chlorophenyl)-4-(4-methyl-1-piperazinyl)quinazoline

  • Molecular FormulaC19H19ClN4
  • Average mass338.834 Da
  • Monoisotopic mass338.129822 Da
  • ChemSpider ID624440

More details:






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

2-(4-Chlorophenyl)-4-(4-methyl-1-piperazinyl)quinazoline [ACD/IUPAC Name]
2-(4-Chlorophényl)-4-(4-méthyl-1-pipérazinyl)quinazoline [French] [ACD/IUPAC Name]
2-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)quinazoline
2-(4-Chlorphenyl)-4-(4-methyl-1-piperazinyl)chinazolin [German] [ACD/IUPAC Name]
Quinazoline, 2-(4-chlorophenyl)-4-(4-methyl-1-piperazinyl)- [ACD/Index Name]
2-(4-Chloro-phenyl)-4-(4-methyl-piperazin-1-yl)-quinazoline
2-(4-chlorophenyl)-4-(4-methylpiperazinyl)quinazoline
316125-27-6 [RN]
5996-13-4 [RN]

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

BIM-0039746.P001 [DBID]
CBMicro_039739 [DBID]
ChemDiv1_005714 [DBID]
EU-0007096 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 426.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.7±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 10.82
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 152.11
ACD/KOC (pH 7.4): 856.72
Polar Surface Area: 32 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 270.6±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  15.78
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  767.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -11.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0067
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7342  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6175  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3143
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0390
 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):  1.25E-005 Pa (9.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  1.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.9118 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.821E+005
      Log Koc:  5.260 

 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 = 2.608 (BCF = 405.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+010  hours   (6.003E+008 days)
    Half-Life from Model Lake : 1.572E+011  hours   (6.549E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       1.67e-006       1.96         1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr




                    

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