ChemSpider 2D Image | 2-[(4,7-dimethylquinazolin-2-yl)amino]-3,4,5,6,7,8-hexahydroquinazolin-4-one | C18H19N5O

2-[(4,7-dimethylquinazolin-2-yl)amino]-3,4,5,6,7,8-hexahydroquinazolin-4-one

  • Molecular FormulaC18H19N5O
  • Average mass321.376 Da
  • Monoisotopic mass321.158966 Da
  • ChemSpider ID657864

More details:

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

2-[(4,7-Dimethyl-2-chinazolinyl)amino]-5,6,7,8-tetrahydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(4,7-Dimethyl-2-quinazolinyl)amino]-5,6,7,8-tetrahydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[(4,7-Diméthyl-2-quinazolinyl)amino]-5,6,7,8-tétrahydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(4,7-dimethylquinazolin-2-yl)amino]-3,4,5,6,7,8-hexahydroquinazolin-4-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
4(1H)-Quinazolinone, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-5,6,7,8-tetrahydro- [ACD/Index Name]
2-(4,7-Dimethyl-quinazolin-2-ylamino)-5,6,7,8-tetrahydro-1H-quinazolin-4-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-5,6,7,8-tetrahydro-1H-quinazolin-4-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-5,6,7,8-tetrahydroquinazolin-4(1H)-one
524055-96-7 [RN]

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

ZINC00203276 [DBID]
ZINC05045015 [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: 602.0±58.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 317.9±32.3 °C
    Index of Refraction: 1.733
    Molar Refractivity: 91.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 97.23
    ACD/KOC (pH 5.5): 862.85
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.11
    ACD/KOC (pH 7.4): 1083.69
    Polar Surface Area: 79 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 227.4±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.25E-010 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):  52.11
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5605.7 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]:  3.140E-015 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)         :   0.4701
   Biowin2 (Non-Linear Model)     :   0.0905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2043  (months      )
   Biowin4 (Primary Survey Model) :   3.1386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2152
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9516
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       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 = 129.8144 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 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    :  2.833E+005
      Log Koc:  5.452 

 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 = 1.325 (BCF = 21.16)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.342E+011  hours   (1.393E+010 days)
    Half-Life from Model Lake : 3.646E+012  hours   (1.519E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.000212        1.29         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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