ChemSpider 2D Image | 6-{[4-(4-Phenyl-2-quinazolinyl)-1-piperazinyl]carbonyl}-3-cyclohexene-1-carboxylic acid | C26H26N4O3

6-{[4-(4-Phenyl-2-quinazolinyl)-1-piperazinyl]carbonyl}-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC26H26N4O3
  • Average mass442.510 Da
  • Monoisotopic mass442.200500 Da
  • ChemSpider ID574191

More details:

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

3-Cyclohexene-1-carboxylic acid, 6-[[4-(4-phenyl-2-quinazolinyl)-1-piperazinyl]carbonyl]- [ACD/Index Name]
6-{[4-(4-Phenyl-2-chinazolinyl)-1-piperazinyl]carbonyl}-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[4-(4-Phenyl-2-quinazolinyl)-1-piperazinyl]carbonyl}-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-{[4-(4-phenylquinazolin-2-yl)piperazin-1-yl]carbonyl}cyclohex-3-ene-1-carboxylic acid
Acide 6-{[4-(4-phényl-2-quinazolinyl)-1-pipérazinyl]carbonyl}-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
487020-87-1 [RN]
6-[4-(4-phenylquinazolin-2-yl)piperazin-4-ium-1-carbonyl]cyclohex-3-ene-1-carboxylate
6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
6-{[4-(4-phenylquinazolin-2-yl)piperazin-4-ium-1-yl]carbonyl}cyclohex-3-ene-1-carboxylate
cid_660299

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

MLS000078208 [DBID]
SMR000041175 [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: 718.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.2±3.0 kJ/mol
    Flash Point: 388.1±35.7 °C
    Index of Refraction: 1.659
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 10.07
    ACD/KOC (pH 5.5): 80.68
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.71
    Polar Surface Area: 87 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 337.9±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-015  (Modified Grain method)
    Subcooled liquid VP: 2.38E-012 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):  0.4209
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.968 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.247E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -15.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7425
   Biowin2 (Non-Linear Model)     :   0.4099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1518
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0488
 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):  3.17E-010 Pa (2.38E-012 mm Hg)
  Log Koa (Koawin est  ): 19.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+003 
       Octanol/air (Koa) model:  1.55E+007 
   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 = 144.7927 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  1.47E+005
      Log Koc:  5.167 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+014  hours   (8.159E+012 days)
    Half-Life from Model Lake : 2.136E+015  hours   (8.9E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       3.45e-005       0.774        1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement