Found 192 results

Search term: MF = 'C_{21}H_{25}N_{4}O_{3}'
ChemSpider 2D Image | 4-(2-{[2-(5-Methoxy-6-oxo-2,4-cyclohexadien-1-ylidene)-1,2-dihydro-4-quinazolinyl]amino}ethyl)morpholin-4-ium | C21H25N4O3

4-(2-{[2-(5-Methoxy-6-oxo-2,4-cyclohexadien-1-ylidene)-1,2-dihydro-4-quinazolinyl]amino}ethyl)morpholin-4-ium

  • Molecular FormulaC21H25N4O3
  • Average mass381.448 Da
  • Monoisotopic mass381.192108 Da
  • ChemSpider ID5187772

  • Charge - Charge

More details:

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

2,4-Cyclohexadien-1-one, 2-methoxy-6-[4-[[2-(4-morpholinyl)ethyl]amino]-2(1H)-quinazolinylidene]-, conjugate monoacid [ACD/Index Name]
4-(2-{[2-(5-Methoxy-6-oxo-2,4-cyclohexadien-1-yliden)-1,2-dihydro-4-chinazolinyl]amino}ethyl)morpholin-4-ium [German] [ACD/IUPAC Name]
4-(2-{[2-(5-Methoxy-6-oxo-2,4-cyclohexadien-1-ylidene)-1,2-dihydro-4-quinazolinyl]amino}ethyl)morpholin-4-ium [ACD/IUPAC Name]
4-(2-{[2-(5-Méthoxy-6-oxo-2,4-cyclohexadién-1-ylidène)-1,2-dihydro-4-quinazolinyl]amino}éthyl)morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[2-[[1,2-dihydro-2-(5-methoxy-6-oxo-2,4-cyclohexadien-1-ylidene)-4-quinazolinyl]amino]ethyl]- [ACD/Index Name]

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

ZINC02384492 [DBID]

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

Density:
Boiling Point: 625.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.0±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.03
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 60.89
Polar Surface Area: 76 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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-011  (Modified Grain method)
    Subcooled liquid VP: 4.67E-009 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):  359.1
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0388e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.461E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -15.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5605
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9289  (months      )
   Biowin4 (Primary Survey Model) :   2.8608  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3120
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5329
 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):  6.23E-007 Pa (4.67E-009 mm Hg)
  Log Koa (Koawin est  ): 16.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82 
       Octanol/air (Koa) model:  9.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.6465 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.741 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.685000 E-17 cm3/molecule-sec
      Half-Life =     0.680 Days (at 7E11 mol/cm3)
      Half-Life =     16.323 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  436.9
      Log Koc:  2.640 

 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 = 0.248 (BCF = 1.77)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+014  hours   (4.326E+012 days)
    Half-Life from Model Lake : 1.133E+015  hours   (4.719E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.15e-008       0.724        1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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