ChemSpider 2D Image | 3-PYRIMIDIN-5-YLBENZALDEHYDE | C11H8N2O

3-PYRIMIDIN-5-YLBENZALDEHYDE

  • Molecular FormulaC11H8N2O
  • Average mass184.194 Da
  • Monoisotopic mass184.063660 Da
  • ChemSpider ID3398040

More details:

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

3-(5-Pyrimidinyl)benzaldehyd [German] [ACD/IUPAC Name]
3-(5-Pyrimidinyl)benzaldehyde [ACD/IUPAC Name]
3-(5-Pyrimidinyl)benzaldéhyde [French] [ACD/IUPAC Name]
3-(Pyrimidin-5-yl)benzaldehyde
3-PYRIMIDIN-5-YLBENZALDEHYDE
640769-70-6 [RN]
Benzaldehyde, 3-(5-pyrimidinyl)- [ACD/Index Name]
[640769-70-6] [RN]
1,5-Dimethyl-4-formyl-1H-imidazole
3-Pyrimidin-5-yl-benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05864833 [DBID]
CCRIS 4693 [DBID]
ZINC02563847 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 374.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 183.8±32.4 °C
    Index of Refraction: 1.621
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.32
    ACD/KOC (pH 5.5): 130.23
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.32
    ACD/KOC (pH 7.4): 130.25
    Polar Surface Area: 43 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 152.8±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000278 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):  3210
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.081E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9445
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6331
   Biowin6 (MITI Non-Linear Model):   0.6884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2906
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0371 Pa (0.000278 mm Hg)
  Log Koa (Koawin est  ): 9.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-005 
       Octanol/air (Koa) model:  0.000282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00291 
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.0221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9957 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.8
      Log Koc:  2.126 

 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 = 0.394 (BCF = 2.48)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+006  hours   (5.923E+004 days)
    Half-Life from Model Lake : 1.551E+007  hours   (6.461E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0118          13.5         1000       
   Water     30.2            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 640 hr

    Click to predict properties on the Chemicalize site


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