ChemSpider 2D Image | 2-(Chloromethyl)-4H-pyrido[1,2-a]pyrimidin-4-one | C9H7ClN2O

2-(Chloromethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC9H7ClN2O
  • Average mass194.618 Da
  • Monoisotopic mass194.024689 Da
  • ChemSpider ID4328092

More details:

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

16867-35-9 [RN]
2-(Chlormethyl)-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-(Chloromethyl)-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-(Chlorométhyl)-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-(chloromethyl)- [ACD/Index Name]
[16867-35-9] [RN]
2-(chloromethyl)-5-hydropyridino[1,2-a]pyrimidin-4-one
2-(CHLOROMETHYL)PYRIDO[1,2-A]PYRIMIDIN-4-ONE
2-Chloromethyl-pyrido[1,2-a]pyrimidin-4-one
4H-Pyrido[1,2-a]pyrimidin-4-one,2-(chloromethyl)-
More...

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

CCRIS 4693 [DBID]
MFCD03001117 [DBID]
ZINC00265961 [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: 319.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 146.8±28.4 °C
    Index of Refraction: 1.641
    Molar Refractivity: 51.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.16
    ACD/KOC (pH 5.5): 79.24
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.16
    ACD/KOC (pH 7.4): 79.28
    Polar Surface Area: 33 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 142.5±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  7234
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1572.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.239E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -7.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7537
   Biowin2 (Non-Linear Model)     :   0.7472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3412
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0881
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 8.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  6.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.00515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4242 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.967500 E-17 cm3/molecule-sec
      Half-Life =     1.184 Days (at 7E11 mol/cm3)
      Half-Life =     28.428 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.7
      Log Koc:  2.918 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.888E+005  hours   (4.12E+004 days)
    Half-Life from Model Lake : 1.079E+007  hours   (4.495E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0102          2.24         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement