ChemSpider 2D Image | 4-quinazolinol, 2-[(8-ethoxy-4-methyl-2-quinazolinyl)amino]-5,6,7,8-tetrahydro- | C19H21N5O2

4-quinazolinol, 2-[(8-ethoxy-4-methyl-2-quinazolinyl)amino]-5,6,7,8-tetrahydro-

  • Molecular FormulaC19H21N5O2
  • Average mass351.402 Da
  • Monoisotopic mass351.169525 Da
  • ChemSpider ID923383

More details:

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

2-[(8-Ethoxy-4-methyl-2-chinazolinyl)amino]-5,6,7,8-tetrahydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(8-Ethoxy-4-methyl-2-quinazolinyl)amino]-5,6,7,8-tetrahydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[(8-Éthoxy-4-méthyl-2-quinazolinyl)amino]-5,6,7,8-tétrahydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[(8-ethoxy-4-methyl-2-quinazolinyl)amino]-5,6,7,8-tetrahydro- [ACD/Index Name]
4-quinazolinol, 2-[(8-ethoxy-4-methyl-2-quinazolinyl)amino]-5,6,7,8-tetrahydro-
4-quinazolinol, 2-[(8-ethoxy-4-methyl-2-quinazolinyl)imino]-1,2,5,6,7,8-hexahydro-, (2E)-
(2E)-2-[(8-ethoxy-4-methylquinazolin-2-yl)imino]-1,2,5,6,7,8-hexahydroquinazolin-4-ol
2-(8-Ethoxy-4-methyl-quinazolin-2-ylamino)-5,6,7,8-tetrahydro-1H-quinazolin-4-one
2-(8-Ethoxy-4-methyl-quinazolin-2-ylamino)-5,6,7,8-tetrahydro-quinazolin-4-ol
2-(8-Ethoxy-4-methyl-quinazolin-2-ylimino)-1,2,5,6,7,8-hexahydro-quinazolin-4-ol
More...

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

A3614/0153218 [DBID]
BAS 06107335 [DBID]
ChemDiv2_004564 [DBID]
EU-0082775 [DBID]
ZINC00798352 [DBID]
ZINC04978089 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 623.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.0±29.3 °C
    Index of Refraction: 1.704
    Molar Refractivity: 97.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 87.39
    ACD/KOC (pH 5.5): 829.56
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.54
    ACD/KOC (pH 7.4): 916.42
    Polar Surface Area: 89 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 249.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-011 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):  32.81
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2807.8 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]:  9.597E-016 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)         :   0.5331
   Biowin2 (Non-Linear Model)     :   0.2567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1547  (months      )
   Biowin4 (Primary Survey Model) :   3.2409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1009
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4554
 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):  4.03E-009 Pa (3.02E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  745 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.6923 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.345E+005
      Log Koc:  5.370 

 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 = 1.345 (BCF = 22.11)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.144E+012  hours   (4.765E+010 days)
    Half-Life from Model Lake : 1.248E+013  hours   (5.198E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000283        1.1          1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement