ChemSpider 2D Image | 2-[(6-Oxo-6H-pyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid | C18H12N4O3

2-[(6-Oxo-6H-pyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid

  • Molecular FormulaC18H12N4O3
  • Average mass332.313 Da
  • Monoisotopic mass332.090942 Da
  • ChemSpider ID717644

More details:

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

2-[(6-Oxo-6H-pyrimido[2,1-b]chinazolin-2-yl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(6-Oxo-6H-pyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2-[(6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl)amino]- [ACD/Index Name]
2-((6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl)amino)benzoic acid
2-({6-OXO-6H-PYRIMIDO[2,1-B]QUINAZOLIN-2-YL}AMINO)BENZOIC ACID
2-({6-OXOPYRIMIDO[2,1-B]QUINAZOLIN-2-YL}AMINO)BENZOIC ACID
2-(10-Oxo-10H-1,4a,9-triaza-anthracen-2-ylamino)-benzoic acid
2-[(6-oxo-5-hydropyrimidino[2,1-b]quinazolin-2-yl)amino]benzoic acid
90666-72-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 570.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 298.7±30.7 °C
Index of Refraction: 1.742
Molar Refractivity: 91.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.30
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.64
Polar Surface Area: 94 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 65.7±7.0 dyne/cm
Molar Volume: 225.0±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-012  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  223.6
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.485 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 :   5.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.604E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -17.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7426
   Biowin2 (Non-Linear Model)     :   0.8170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1475
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6545
 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):  1.22E-007 Pa (9.18E-010 mm Hg)
  Log Koa (Koawin est  ): 19.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.5 
       Octanol/air (Koa) model:  7.05E+006 
   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 =  57.2739 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.241 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  939.4
      Log Koc:  2.973 

 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: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.941E+016  hours   (8.086E+014 days)
    Half-Life from Model Lake : 2.117E+017  hours   (8.821E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       8.74e-010       4.36         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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