ChemSpider 2D Image | 3,3'-[(5-Nitro-4,6-pyrimidinediyl)bis(oxy)]bis(4-methylbenzaldehyde) | C20H15N3O6

3,3'-[(5-Nitro-4,6-pyrimidinediyl)bis(oxy)]bis(4-methylbenzaldehyde)

  • Molecular FormulaC20H15N3O6
  • Average mass393.350 Da
  • Monoisotopic mass393.096100 Da
  • ChemSpider ID3030043

More details:

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

3,3'-[(5-Nitro-4,6-pyrimidindiyl)bis(oxy)]bis(4-methylbenzaldehyd) [German] [ACD/IUPAC Name]
3,3'-[(5-Nitro-4,6-pyrimidinediyl)bis(oxy)]bis(4-methylbenzaldehyde) [ACD/IUPAC Name]
3,3'-[(5-Nitro-4,6-pyrimidinediyl)bis(oxy)]bis(4-méthylbenzaldéhyde) [French] [ACD/IUPAC Name]
Benzaldehyde, 3,3'-[(5-nitro-4,6-pyrimidinediyl)bis(oxy)]bis[4-methyl- [ACD/Index Name]
294848-93-4 [RN]
3-[6-(3-formyl-6-methylphenoxy)-5-nitropyrimidin-4-yloxy]-4-methylbenzaldehyde
3-{[6-(5-formyl-2-methylphenoxy)-5-nitro-4-pyrimidinyl]oxy}-4-methylbenzenecarbaldehyde
3-{[6-(5-formyl-2-methylphenoxy)-5-nitropyrimidin-4-yl]oxy}-4-methylbenzaldehyde
MFCD02169773 [MDL number]
MS-1700

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

ZINC04106756 [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: 580.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.6±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.05
ACD/KOC (pH 5.5): 2142.52
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.05
ACD/KOC (pH 7.4): 2142.52
Polar Surface Area: 124 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 284.8±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-012  (Modified Grain method)
    Subcooled liquid VP: 1.4E-009 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):  6.516
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.838E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -12.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1977
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9390  (months      )
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7080
   Biowin6 (MITI Non-Linear Model):   0.1617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1884
 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):  1.87E-007 Pa (1.4E-009 mm Hg)
  Log Koa (Koawin est  ): 15.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.1 
       Octanol/air (Koa) model:  908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6833 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  553.6
      Log Koc:  2.743 

 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 = 1.395 (BCF = 24.81)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.346E+011  hours   (1.394E+010 days)
    Half-Life from Model Lake : 3.651E+012  hours   (1.521E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.87e-005       6.64         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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