ChemSpider 2D Image | 1,5,6,7-tetrahydro-4h-cyclopenta[d]pyrimidin-4-one | C7H8N2O

1,5,6,7-tetrahydro-4h-cyclopenta[d]pyrimidin-4-one

  • Molecular FormulaC7H8N2O
  • Average mass136.151 Da
  • Monoisotopic mass136.063660 Da
  • ChemSpider ID201839

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

1,5,6,7-Tetrahydro-4H-cyclopenta[d]pyrimidin-4-on [German] [ACD/IUPAC Name]
1,5,6,7-tetrahydro-4h-cyclopenta[d]pyrimidin-4-one [ACD/IUPAC Name]
1,5,6,7-Tétrahydro-4H-cyclopenta[d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-cyclopenta[d]pyrimidin-4-one, 1,5,6,7-tetrahydro-
4H-Cyclopenta[d]pyrimidin-4-one, 3,5,6,7-tetrahydro- [ACD/Index Name]
[5661-01-8] [RN]
1,5,6,7-tetrahydrocyclopenta(d)pyrimidin-4-one
1,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidin-4-one
1,5,6,7-Tetrahydrocyclopenta[d]pyrimidin-4-one
1,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

08.01.5661 [DBID]
1373687 [DBID]
5661/1/8 0:00:00 [DBID]
CCRIS 4693 [DBID]
NSC28095 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.701
    Molar Refractivity: 36.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.32
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.84
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.86
    Polar Surface Area: 41 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 94.7±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-006  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  7.664e+004
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3937e+005 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]:  8.625E-012 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)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3787
   Biowin6 (MITI Non-Linear Model):   0.3047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  0.00631 Pa (4.73E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000476 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0169 
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5168 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 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): 0.0268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  929.6
      Log Koc:  2.968 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  7.92E+007  hours   (3.3E+006 days)
    Half-Life from Model Lake :  8.64E+008  hours   (3.6E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000206        1.46         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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