ChemSpider 2D Image | 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-quinazolin-4-one | C18H17N3O

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-quinazolin-4-one

  • Molecular FormulaC18H17N3O
  • Average mass291.347 Da
  • Monoisotopic mass291.137177 Da
  • ChemSpider ID657417

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

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-quinazolin-4-one
2-(3,4-Dihydro-2(1H)-isochinolinylmethyl)-4-chinazolinol [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-4-quinazolinol [French] [ACD/IUPAC Name]
4-quinazolinol, 2-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]- [ACD/Index Name]
2-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)quinazolin-4(3H)-one
2-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-quinazolin-4-ol
2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-quinazolinol [ACD/IUPAC Name]
2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)quinazolin-4(1H)-one
2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)quinazolin-4(3H)-one
2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)quinazolin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0082402 [DBID]
MLS000088906 [DBID]
SMR000073126 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 381.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 184.3±25.7 °C
    Index of Refraction: 1.703
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.07
    ACD/KOC (pH 5.5): 9.56
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.07
    ACD/KOC (pH 7.4): 9.56
    Polar Surface Area: 49 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 224.6±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) =  2.85

 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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