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ChemSpider 2D Image | 2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one | C18H19N5O2

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

  • Molecular FormulaC18H19N5O2
  • Average mass337.376 Da
  • Monoisotopic mass337.153870 Da
  • ChemSpider ID616597

More details:






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

2-[(6-Ethoxy-4-methyl-2-chinazolinyl)amino]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one [ACD/IUPAC Name]
2-[(6-Éthoxy-4-méthyl-2-quinazolinyl)amino]-1,5,6,7-tétrahydro-4H-cyclopenta[d]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
4H-Cyclopenta[d]pyrimidin-4-one, 2-[(6-ethoxy-4-methyl-2-quinazolinyl)amino]-1,5,6,7-tetrahydro- [ACD/Index Name]
4H-cyclopenta[d]pyrimidin-4-one, 2-[[(2Z)-6-ethoxy-4-methyl-2(3H)-quinazolinylidene]amino]-1,5,6,7-tetrahydro-
1,5,6,7-Tetrahydrocyclopentapyrimidin-4-one, 2-(6-ethoxy-4-methylquinazolin-2-ylamino)-
2-(6-Ethoxy-4-methyl-3H-quinazolin-2-ylideneamino)-1,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
2-(6-Ethoxy-4-methyl-quinazolin-2-ylamino)-1,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-1,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2928/0123225 [DBID]
AJ-292/41686518 [DBID]
BAS 05289214 [DBID]
EU-0047915 [DBID]
MLS000114457 [DBID]
SMR000091842 [DBID]
ZINC01241956 [DBID]
ZINC05044998 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 617.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.2±29.3 °C
Index of Refraction: 1.721
Molar Refractivity: 92.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.28
ACD/KOC (pH 5.5): 482.58
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.39
ACD/KOC (pH 7.4): 542.28
Polar Surface Area: 89 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 233.8±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-013  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  104.7
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5774.5 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]:  7.335E-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)         :   0.5398
   Biowin2 (Non-Linear Model)     :   0.2966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1857  (months      )
   Biowin4 (Primary Survey Model) :   3.2612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0789
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3354
 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):  8.63E-009 Pa (6.47E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  348 
       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 = 160.9434 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 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    :  1.245E+005
      Log Koc:  5.095 

 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 = 0.966 (BCF = 9.255)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.466E+012  hours   (6.109E+010 days)
    Half-Life from Model Lake : 1.599E+013  hours   (6.664E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.000119        1.12         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.0971          1.3e+004     0          
     Persistence Time: 2.05e+003 hr




                    

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