ChemSpider 2D Image | 2-METHYL-1H,5H,6H,7H-CYCLOPENTA[D]PYRIMIDIN-4-ONE | C8H10N2O

2-METHYL-1H,5H,6H,7H-CYCLOPENTA[D]PYRIMIDIN-4-ONE

  • Molecular FormulaC8H10N2O
  • Average mass150.178 Da
  • Monoisotopic mass150.079315 Da
  • ChemSpider ID5859028

More details:

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

2-Methyl-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-Methyl-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one [ACD/IUPAC Name]
2-Méthyl-1,5,6,7-tétrahydro-4H-cyclopenta[d]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-methyl-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
2-METHYL-1H,5H,6H,7H-CYCLOPENTA[D]PYRIMIDIN-4-ONE
2-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ol
4H-Cyclopenta[d]pyrimidin-4-one, 1,5,6,7-tetrahydro-2-methyl- [ACD/Index Name]
65818-01-1 [RN]
2-methyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
2-methyl-1,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC05183729 [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: 274.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 120.1±22.6 °C
    Index of Refraction: 1.670
    Molar Refractivity: 41.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.28
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 2.20
    ACD/KOC (pH 5.5): 61.12
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 2.20
    ACD/KOC (pH 7.4): 61.24
    Polar Surface Area: 41 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 110.0±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 2.63E-005 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):  6852
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37780 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.479E-011 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)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8673  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3249
   Biowin6 (MITI Non-Linear Model):   0.2533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  0.00351 Pa (2.63E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.03 
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6421 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.448 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): 0.047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1506
      Log Koc:  3.178 

 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 = 0.241 (BCF = 1.741)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.309E+007  hours   (5.456E+005 days)
    Half-Life from Model Lake : 1.428E+008  hours   (5.952E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00123         1.63         1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 623 hr

    Click to predict properties on the Chemicalize site


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