ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-quinazolinyl)amino]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one | C17H17N5O

2-[(4,6-Dimethyl-2-quinazolinyl)amino]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

  • Molecular FormulaC17H17N5O
  • Average mass307.350 Da
  • Monoisotopic mass307.143311 Da
  • ChemSpider ID656581

More details:

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

2-[(4,6-Dimethyl-2-chinazolinyl)amino]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-quinazolinyl)amino]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-quinazolinyl)amino]-1,5,6,7-tétrahydro-4H-cyclopenta[d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopenta[d]pyrimidin-4-one, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-1,5,6,7-tetrahydro- [ACD/Index Name]
2-(4,6-Dimethyl-quinazolin-2-ylamino)-1,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
2-[(4,6-dimethylquinazolin-2-yl)amino]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
2-[(4,6-dimethylquinazolin-2-yl)amino]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
2-{[(2Z)-4,6-dimethylquinazolin-2(3H)-ylidene]amino}-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
522659-84-3 [RN]

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

BAS 05590454 [DBID]
MLS000124063 [DBID]
SMR000124545 [DBID]
ZINC00200078 [DBID]
ZINC05045369 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 593.9±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 313.0±30.9 °C
    Index of Refraction: 1.754
    Molar Refractivity: 86.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 45.34
    ACD/KOC (pH 5.5): 508.12
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.76
    ACD/KOC (pH 7.4): 602.54
    Polar Surface Area: 79 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 211.3±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  165.6
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11484 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]:  2.384E-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)         :   0.4768
   Biowin2 (Non-Linear Model)     :   0.1083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.1589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1932
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8316
 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):  3.56E-008 Pa (2.67E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.3 
       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 = 127.0655 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 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    :  1.536E+005
      Log Koc:  5.186 

 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 = 0.947 (BCF = 8.858)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.306E+011  hours   (1.794E+010 days)
    Half-Life from Model Lake : 4.698E+012  hours   (1.957E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       8.92e-005       1.31         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement