ChemSpider 2D Image | 2-[(4-Oxo-1,4-dihydro-2-quinazolinyl)methyl]-1,2,3,4-tetrahydroisoquinolinium | C18H18N3O

2-[(4-Oxo-1,4-dihydro-2-quinazolinyl)methyl]-1,2,3,4-tetrahydroisoquinolinium

  • Molecular FormulaC18H18N3O
  • Average mass292.354 Da
  • Monoisotopic mass292.144440 Da
  • ChemSpider ID3616945
  • Charge - Charge


More details:






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

2-[(4-Oxo-1,4-dihydro-2-chinazolinyl)methyl]-1,2,3,4-tetrahydroisochinolinium [German] [ACD/IUPAC Name]
2-[(4-Oxo-1,4-dihydro-2-quinazolinyl)méthyl]-1,2,3,4-tétrahydroisoquinoléinium [French] [ACD/IUPAC Name]
2-[(4-Oxo-1,4-dihydro-2-quinazolinyl)methyl]-1,2,3,4-tetrahydroisoquinolinium [ACD/IUPAC Name]
Isoquinolinium, 2-[(1,4-dihydro-4-oxo-2-quinazolinyl)methyl]-1,2,3,4-tetrahydro- [ACD/Index Name]

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

ZINC03904131 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 475.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.1±29.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 32.05
ACD/KOC (pH 5.5): 343.55
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.27
ACD/KOC (pH 7.4): 667.54
Polar Surface Area: 46 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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  50.34
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  335.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -12.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2245
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0907  (months      )
   Biowin4 (Primary Survey Model) :   2.9625  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3737
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5032
 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):  4.09E-007 Pa (3.07E-009 mm Hg)
  Log Koa (Koawin est  ): 15.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33 
       Octanol/air (Koa) model:  450 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9925 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+005
      Log Koc:  5.088 

 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 = 1.498 (BCF = 31.45)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+011  hours   (4.406E+009 days)
    Half-Life from Model Lake : 1.154E+012  hours   (4.807E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       2.18e-005       1.81         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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