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Search term: MF = 'C_{9}H_{10}ClN_{3}O_{2}'
ChemSpider 2D Image | 4-chloro-6-morpholinopyrimidine-5-carbaldehyde | C9H10ClN3O2

4-chloro-6-morpholinopyrimidine-5-carbaldehyde

  • Molecular FormulaC9H10ClN3O2
  • Average mass227.648 Da
  • Monoisotopic mass227.046158 Da
  • ChemSpider ID2650355

More details:

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

4-Chlor-6-(4-morpholinyl)-5-pyrimidincarbaldehyd [German] [ACD/IUPAC Name]
4-Chloro-6-(4-morpholinyl)-5-pyrimidinecarbaldehyde [ACD/IUPAC Name]
4-Chloro-6-(4-morpholinyl)-5-pyrimidinecarbaldéhyde [French] [ACD/IUPAC Name]
4-Chloro-6-(4-morpholinyl)-5-pyrimidinecarboxaldehyde
4-Chloro-6-(4-morpholinyl)-5-pyrimidinecarboxaldehyde,
4-Chloro-6-(morpholin-4-yl)pyrimidine-5-carboxaldehyde
4-Chloro-6-morpholin-4-ylpyrimidine-5-carboxaldehyde
4-Chloro-6-morpholino-5-pyrimidinecarbaldehyde
4-chloro-6-morpholinopyrimidine-5-carbaldehyde
54503-94-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04089464 [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: 426.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.7±28.7 °C
    Index of Refraction: 1.603
    Molar Refractivity: 55.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.54
    ACD/KOC (pH 5.5): 102.85
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.54
    ACD/KOC (pH 7.4): 102.86
    Polar Surface Area: 55 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 162.8±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  2.611e+004
       log Kow used: 0.09 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.478E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -8.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1888
   Biowin2 (Non-Linear Model)     :   0.3293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2483  (months      )
   Biowin4 (Primary Survey Model) :   3.2529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4562
   Biowin6 (MITI Non-Linear Model):   0.1974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3512
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 8.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.000199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7528 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+007  hours   (9.921E+005 days)
    Half-Life from Model Lake : 2.598E+008  hours   (1.082E+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       0.000428        2.8          1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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