ChemSpider 2D Image | (1-{2-[4-(6-Methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid | C28H32N4O3

(1-{2-[4-(6-Methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid

  • Molecular FormulaC28H32N4O3
  • Average mass472.579 Da
  • Monoisotopic mass472.247437 Da
  • ChemSpider ID2739987

More details:

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

(1-{2-[4-(6-Methyl-4-phenyl-2-chinazolinyl)piperazin-4-ium-1-yl]-2-oxoethyl}cyclopentyl)acetat [German] [ACD/IUPAC Name]
(1-{2-[4-(6-Methyl-4-phenyl-2-quinazolinyl)piperazin-4-ium-1-yl]-2-oxoethyl}cyclopentyl)acetate [ACD/IUPAC Name]
(1-{2-[4-(6-Méthyl-4-phényl-2-quinazolinyl)pipérazin-4-ium-1-yl]-2-oxoéthyl}cyclopentyl)acétate [French] [ACD/IUPAC Name]
(1-{2-[4-(6-Methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid
Cyclopentaneacetic acid, 1-[2-[4-(6-methyl-4-phenyl-2-quinazolinyl)-1-piperazinyl]-2-oxoethyl]-
Piperazinium, 4-[2-[1-(carboxymethyl)cyclopentyl]acetyl]-1-(6-methyl-4-phenyl-2-quinazolinyl)-, inner salt [ACD/Index Name]
(1-{2-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-4-ium-1-yl]-2-oxoethyl}cyclopentyl)acetate
2-[1-[2-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
2-[1-[2-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-4-ium-1-yl]-2-oxoethyl]cyclopentyl]acetate
441737-71-9 [RN]

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

ChemDiv1_008095 [DBID]

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

    Density:
    Boiling Point: 727.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.5±3.0 kJ/mol
    Flash Point: 393.8±35.7 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 90.95
    ACD/KOC (pH 5.5): 455.42
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 2.22
    ACD/KOC (pH 7.4): 11.11
    Polar Surface Area: 91 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-016  (Modified Grain method)
    Subcooled liquid VP: 8E-013 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):  0.02152
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0388 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 :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5990
   Biowin2 (Non-Linear Model)     :   0.1259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9454  (months      )
   Biowin4 (Primary Survey Model) :   3.2518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0394
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7793
 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):  1.07E-010 Pa (8E-013 mm Hg)
  Log Koa (Koawin est  ): 20.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+004 
       Octanol/air (Koa) model:  1.81E+008 
   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 =  99.4027 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.291 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    :  3.953E+005
      Log Koc:  5.597 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+014  hours   (5.051E+012 days)
    Half-Life from Model Lake : 1.322E+015  hours   (5.51E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       8.07e-005       2.58         1000       
   Water     4.05            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

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