ChemSpider 2D Image | 4-quinazolinol, 2-(3,4-dihydro-2(1H)-isoquinolinyl)-5,6,7,8-tetrahydro- | C17H19N3O

4-quinazolinol, 2-(3,4-dihydro-2(1H)-isoquinolinyl)-5,6,7,8-tetrahydro-

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID1501986

More details:

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

178308-54-8 [RN]
2-(3,4-Dihydro-2(1H)-isochinolinyl)-5,6,7,8-tetrahydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinoléinyl)-5,6,7,8-tétrahydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinolinyl)-5,6,7,8-tetrahydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(3,4-dihydro-2(1H)-isoquinolinyl)-5,6,7,8-tetrahydro-4(3H)-quinazolinone
4(1H)-Quinazolinone, 2-(3,4-dihydro-2(1H)-isoquinolinyl)-5,6,7,8-tetrahydro- [ACD/Index Name]
4(3H)-quinazolinone, 2-(3,4-dihydro-2(1H)-isoquinolinyl)-5,6,7,8-tetrahydro-
4-quinazolinol, 2-(3,4-dihydro-2(1H)-isoquinolinyl)-5,6,7,8-tetrahydro-
[178308-54-8] [RN]
2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000066620 [DBID]
SMR000082506 [DBID]
ZINC02358627 [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: 462.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.5±31.5 °C
    Index of Refraction: 1.706
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.60
    ACD/KOC (pH 5.5): 656.84
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.62
    ACD/KOC (pH 7.4): 657.10
    Polar Surface Area: 45 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 209.7±7.0 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-011  (Modified Grain method)
    Subcooled liquid VP: 8.9E-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):  675.8
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2447.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.851E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6683
   Biowin2 (Non-Linear Model)     :   0.3990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1048
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2748
 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):  1.19E-006 Pa (8.9E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.6456 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.05E+005
      Log Koc:  5.484 

 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 = 0.533 (BCF = 3.41)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  2.55E+010  hours   (1.063E+009 days)
    Half-Life from Model Lake : 2.782E+011  hours   (1.159E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       6.25e-005       1.02         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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