Found 3955 results

Search term: MF = 'C_{19}H_{17}N_{5}O_{2}'
ChemSpider 2D Image | 2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-4(1H)-quinazolinone | C19H17N5O2

2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-4(1H)-quinazolinone

  • Molecular FormulaC19H17N5O2
  • Average mass347.371 Da
  • Monoisotopic mass347.138214 Da
  • ChemSpider ID711242

More details:

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

2-[(6-Ethoxy-4-methyl-2-chinazolinyl)amino]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[(6-Éthoxy-4-méthyl-2-quinazolinyl)amino]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(6-Ethoxy-4-methylquinazolin-2-yl)amino]quinazolin-4(1H)-one
263746-99-2 [RN]
4(1H)-Quinazolinone, 2-[(6-ethoxy-4-methyl-2-quinazolinyl)amino]-
4-Quinazolinol, 2-[(6-ethoxy-4-methyl-2-quinazolinyl)amino]- [ACD/Index Name]
(2E)-2-[(6-ethoxy-4-methylquinazolin-2-yl)imino]-1,2-dihydroquinazolin-4-ol
2-(6-Ethoxy-4-methyl-quinazolin-2-ylamino)-quinazolin-4-ol
2-(6-Ethoxy-4-methyl-quinazolin-2-ylimino)-1,2-dihydro-quinazolin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00416436 [DBID]
ChemDiv1_005313 [DBID]
EU-0073382 [DBID]
ZINC00325364 [DBID]
ZINC00497306 [DBID]
ZINC01862397 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 649.4±63.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 346.6±33.7 °C
    Index of Refraction: 1.741
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 2.77
    ACD/KOC (pH 5.5): 21.21
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 2.53
    ACD/KOC (pH 7.4): 19.43
    Polar Surface Area: 93 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 72.2±3.0 dyne/cm
    Molar Volume: 251.8±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-014  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  33.7
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.737E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -13.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3012
   Biowin2 (Non-Linear Model)     :   0.0515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0286  (months      )
   Biowin4 (Primary Survey Model) :   3.1384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2927
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6349
 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):  2.72E-009 Pa (2.04E-011 mm Hg)
  Log Koa (Koawin est  ): 16.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  8.34E+003 
   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 = 111.3552 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 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    :  5.109E+004
      Log Koc:  4.708 

 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 = 1.356 (BCF = 22.7)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.238E+012  hours   (1.349E+011 days)
    Half-Life from Model Lake : 3.532E+013  hours   (1.472E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00015         2.31         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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