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ChemSpider 2D Image | 1-(5-Pyrimidinyl)ethanone | C6H6N2O

1-(5-Pyrimidinyl)ethanone

  • Molecular FormulaC6H6N2O
  • Average mass122.125 Da
  • Monoisotopic mass122.048012 Da
  • ChemSpider ID497600

More details:

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

1-(5-Pyrimidinyl)ethanon [German] [ACD/IUPAC Name]
1-(5-Pyrimidinyl)ethanone [ACD/IUPAC Name]
1-(5-Pyrimidinyl)-ethanone
1-(5-Pyrimidinyl)éthanone [French] [ACD/IUPAC Name]
1-(Pyrimidin-5-yl)ethan-1-one
1-(Pyrimidin-5-yl)ethanone
10325-70-9 [RN]
Ethanone, 1-(5-pyrimidinyl)- [ACD/Index Name]
[10325-70-9] [RN]
1-(5-propylpyrimidin-2-yl)-1,4-diazepane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 224.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 92.1±26.3 °C
Index of Refraction: 1.516
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.25
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.25
Polar Surface Area: 43 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 107.4±3.0 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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.188  (Modified Grain method)
    Subcooled liquid VP: 0.217 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):  2.078e+005
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -6.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6962
   Biowin2 (Non-Linear Model)     :   0.6946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4916
   Biowin6 (MITI Non-Linear Model):   0.5531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0783
 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):  28.9 Pa (0.217 mm Hg)
  Log Koa (Koawin est  ): 6.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  4.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-006 
       Mackay model           :  8.29E-006 
       Octanol/air (Koa) model:  3.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3117 E-12 cm3/molecule-sec
      Half-Life =    34.319 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.007
      Log Koc:  0.700 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+005  hours   (5077 days)
    Half-Life from Model Lake : 1.329E+006  hours   (5.539E+004 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       0.124           824          1000       
   Water     38.9            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr

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