ChemSpider 2D Image | 7-(4-Chlorophenyl)-2-[4-(2-hydroxyethyl)-1-piperazinyl]-7,8-dihydro-5(6H)-quinazolinone | C20H23ClN4O2

7-(4-Chlorophenyl)-2-[4-(2-hydroxyethyl)-1-piperazinyl]-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC20H23ClN4O2
  • Average mass386.875 Da
  • Monoisotopic mass386.150940 Da
  • ChemSpider ID4974571

More details:

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

5(6H)-Quinazolinone, 7-(4-chlorophenyl)-7,8-dihydro-2-[4-(2-hydroxyethyl)-1-piperazinyl]- [ACD/Index Name]
7-(4-Chlorophenyl)-2-[4-(2-hydroxyethyl)-1-piperazinyl]-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-(4-Chlorophényl)-2-[4-(2-hydroxyéthyl)-1-pipérazinyl]-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
7-(4-Chlorphenyl)-2-[4-(2-hydroxyethyl)-1-piperazinyl]-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
7-(4-Chloro-phenyl)-2-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
7-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-7,8-dihydroquinazolin-5(6H)-one
878993-83-0 [RN]

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

ASN 14594105 [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: 597.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 315.2±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 9.53
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 43.33
    ACD/KOC (pH 7.4): 405.33
    Polar Surface Area: 70 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 293.8±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-011 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):  291.7
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2453
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6158  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5184  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1503
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2034
 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):  2.76E-009 Pa (2.07E-011 mm Hg)
  Log Koa (Koawin est  ): 16.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  1.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.7417 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.4
      Log Koc:  2.478 

 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 = -0.287 (BCF = 0.5159)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.065E+012  hours   (2.944E+011 days)
    Half-Life from Model Lake : 7.707E+013  hours   (3.211E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       3.12e-005       1.88         1000       
   Water     12.8            4.32e+003    1000       
   Soil      87.1            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.59e+003 hr

    Click to predict properties on the Chemicalize site


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