ChemSpider 2D Image | imidazo-[1,5-c]-tetrahydropyrimidin-5-on | C6H7N3O

imidazo-[1,5-c]-tetrahydropyrimidin-5-on

  • Molecular FormulaC6H7N3O
  • Average mass137.139 Da
  • Monoisotopic mass137.058914 Da
  • ChemSpider ID1228230

More details:






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

14509-66-1 [RN]
7,8-Dihydroimidazo[1,5-c]pyrimidin-5(6H)-on [German] [ACD/IUPAC Name]
7,8-Dihydroimidazo[1,5-c]pyrimidin-5(6H)-one [ACD/IUPAC Name]
7,8-Dihydroimidazo[1,5-c]pyrimidin-5(6H)-one [French] [ACD/IUPAC Name]
Imidazo[1,5-c]pyrimidin-5(6H)-one, 7,8-dihydro- [ACD/Index Name]
imidazo-[1,5-c]-tetrahydropyrimidin-5-on
[14509-66-1] [RN]
5,6,7,8-Tetrahydroimidazo[1,5-c]pyrimidin-5-one
5H,6H,7H,8H-imidazo[1,5-c]pyrimidin-5-one
5-oxo-5,6,7,8-tetrahydroimidazo<1,5-c>pyrimidine
More...

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

CCRIS 4693 [DBID]
ZINC01401979 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.739
    Molar Refractivity: 36.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.86
    ACD/LogD (pH 5.5): -0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.75
    ACD/LogD (pH 7.4): -0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.77
    Polar Surface Area: 47 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 66.9±7.0 dyne/cm
    Molar Volume: 89.4±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) =  -0.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  368.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  140.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.23E-006  (Modified Grain method)
        Subcooled liquid VP: 4.72E-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):  7536
           log Kow used: -0.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.0743e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.08E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.734E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.30  (KowWin est)
      Log Kaw used:  -7.778  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.478
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7369
       Biowin2 (Non-Linear Model)     :   0.8373
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8213  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5813  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2846
       Biowin6 (MITI Non-Linear Model):   0.2533
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4034
     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):  0.00629 Pa (4.72E-005 mm Hg)
      Log Koa (Koawin est  ): 7.478
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000477 
           Octanol/air (Koa) model:  7.38E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0169 
           Mackay model           :  0.0367 
           Octanol/air (Koa) model:  0.00059 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 100.8135 E-12 cm3/molecule-sec
          Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.273 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  10
          Log Koc:  1.000 
    
     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: -0.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.68E+006  hours   (7.002E+004 days)
        Half-Life from Model Lake : 1.833E+007  hours   (7.639E+005 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       0.00951         2.55         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0716          3.24e+003    0          
         Persistence Time: 570 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement