ChemSpider 2D Image | 1-N-Boc-4-(3-Carboxymethyl-4-oxo-3,4-dihydroquinazolin-6-yl)piperazine | C19H24N4O5

1-N-Boc-4-(3-Carboxymethyl-4-oxo-3,4-dihydroquinazolin-6-yl)piperazine

  • Molecular FormulaC19H24N4O5
  • Average mass388.418 Da
  • Monoisotopic mass388.174683 Da
  • ChemSpider ID8699716

More details:

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

[6-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-4-oxo-3(4H)-chinazolinyl]essigsäure [German] [ACD/IUPAC Name]
[6-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-4-oxo-3(4H)-quinazolinyl]acetic acid [ACD/IUPAC Name]
1-N-Boc-4-(3-Carboxymethyl-4-oxo-3,4-dihydroquinazolin-6-yl)piperazine
3(4H)-Quinazolineacetic acid, 6-[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]-4-oxo- [ACD/Index Name]
959246-63-0 [RN]
Acide [6-(4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1-pipérazinyl)-4-oxo-3(4H)-quinazolinyl]acétique [French] [ACD/IUPAC Name]
[6-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-4-oxo-3(4H)quinazolinyl]acetic acid
{6-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-4-oxoquinazolin-3(4H)-yl}acetic acid
{6-[4-(TERT-BUTOXYCARBONYL)PIPERAZIN-1-YL]-4-OXOQUINAZOLIN-3-YL}ACETIC ACID
2-(6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-4-oxoquinazolin-3(4H)-yl)acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 622.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 330.0±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.73
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 288.3±7.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-012  (Modified Grain method)
    Subcooled liquid VP: 9.68E-010 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):  177.8
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5358
   Biowin2 (Non-Linear Model)     :   0.1082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1376  (months      )
   Biowin4 (Primary Survey Model) :   3.6305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0297
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8937
 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):  1.29E-007 Pa (9.68E-010 mm Hg)
  Log Koa (Koawin est  ): 16.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.2 
       Octanol/air (Koa) model:  1.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9124 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.9
      Log Koc:  2.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+014  hours   (4.536E+012 days)
    Half-Life from Model Lake : 1.188E+015  hours   (4.948E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.4e-007        1.89         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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