ChemSpider 2D Image | N-[(6,7-Dimethoxy-4-oxo-1,4-dihydro-2-quinazolinyl)methyl]-2-[(4-fluorophenyl)amino]-N-methyl-2-oxoethanaminium | C20H22FN4O4

N-[(6,7-Dimethoxy-4-oxo-1,4-dihydro-2-quinazolinyl)methyl]-2-[(4-fluorophenyl)amino]-N-methyl-2-oxoethanaminium

  • Molecular FormulaC20H22FN4O4
  • Average mass401.411 Da
  • Monoisotopic mass401.161957 Da
  • ChemSpider ID7557387

  • Charge - Charge

More details:

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

2-Quinazolinemethanaminium, N-[2-[(4-fluorophenyl)amino]-2-oxoethyl]-1,4-dihydro-6,7-dimethoxy-N-methyl-4-oxo- [ACD/Index Name]
N-[(6,7-Dimethoxy-4-oxo-1,4-dihydro-2-chinazolinyl)methyl]-2-[(4-fluorphenyl)amino]-N-methyl-2-oxoethanaminium [German] [ACD/IUPAC Name]
N-[(6,7-Dimethoxy-4-oxo-1,4-dihydro-2-quinazolinyl)methyl]-2-[(4-fluorophenyl)amino]-N-methyl-2-oxoethanaminium [ACD/IUPAC Name]
N-[(6,7-Diméthoxy-4-oxo-1,4-dihydro-2-quinazolinyl)méthyl]-2-[(4-fluorophényl)amino]-N-méthyl-2-oxoéthanaminium [French] [ACD/IUPAC Name]

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

ZINC08134845 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.31
ACD/KOC (pH 5.5): 153.15
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.34
ACD/KOC (pH 7.4): 172.24
Polar Surface Area: 93 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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-015  (Modified Grain method)
    Subcooled liquid VP: 1.08E-012 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):  177.1
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.481E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -15.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2181
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0378
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4877
 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):  1.44E-010 Pa (1.08E-012 mm Hg)
  Log Koa (Koawin est  ): 17.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  6.5E+004 
   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 = 286.1227 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.915 Min
   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    :  4.335E+004
      Log Koc:  4.637 

 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 = 0.414 (BCF = 2.593)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.506E+014  hours   (1.878E+013 days)
    Half-Life from Model Lake : 4.916E+015  hours   (2.048E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.11e-005       0.897        1000       
   Water     38.6            4.32e+003    1000       
   Soil      61.3            8.64e+003    1000       
   Sediment  0.0982          3.89e+004    0          
     Persistence Time: 2.01e+003 hr

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