ChemSpider 2D Image | Malonoben | C18H22N2O

Malonoben

  • Molecular FormulaC18H22N2O
  • Average mass282.380 Da
  • Monoisotopic mass282.173218 Da
  • ChemSpider ID5412

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

(3,5-Di-tert-butyl-4-hydroxybenzyliden)malononitril
(3,5-Di-tert-butyl-4-hydroxybenzylidene)malononitrile
(3,5-di-tert-butyl-4-hydroxybenzylidene)propanedinitrile
[[3,5-bis(1,1-Dimethylethyl)-4-hydroxyphenyl]methylene]propanedinitrile
[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyliden]malononitril [German] [ACD/IUPAC Name]
[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]malononitrile [ACD/IUPAC Name]
[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzylidène]malononitrile [French] [ACD/IUPAC Name]
10537-47-0 [RN]
2-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-malononitrile
Malonoben
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T182_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      PDGFR inhibitor; EGFR inhibitor TargetMol T2479
    • Chemical Class:

      Phosphorylation EU-OpenScreen [T-182]
    • Bio Activity:

      PDGFR;EGFR TargetMol T2479
      Protein Tyrosine Kinase/RTK; MedChem Express HY-15511
      Tyrosine Kinase/Adaptors TargetMol T2479
      Tyrphostin A9(AG 17), a tyrosine kinase inhibitor, is a potent inducer of mitochondrial fission. MedChem Express http://www.medchemexpress.com/AXL1717.html
      Tyrphostin A9(AG 17), a tyrosine kinase inhibitor, is a potent inducer of mitochondrial fission. Tyrphostin A9 emerged as the most potent and selective of 51 tyrosine kinase inhibitors tested against the TNF-induced respiratory burst. ;IC50 value: ;Target: Multi tyrosine kinase;Tyrphostin A9 inhibited TNF-induced tyrosine phosphorylation of pyk2 without blocking the cells' bactericidal activity. Tyrphostin A9 is a PDGF receptor tyrosine kinase inhibitor (IC50 = 500 nM). Recent findings suggest that signaling via PDGF receptor tyrosine kinases is not necessary for the shift of the smooth muscle cells from a contractile to a synthetic phenotype. On the other hand these enzymes apparently carry out important functions in the control of intracellular membrane traffic and cell division. MedChem Express HY-15511
      VEGFR MedChem Express HY-15511

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 386.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 187.7±26.5 °C
Index of Refraction: 1.555
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3352.05
ACD/KOC (pH 5.5): 11585.86
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 1989.35
ACD/KOC (pH 7.4): 6875.90
Polar Surface Area: 68 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 265.3±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-007 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):  3.742
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -9.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9751
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0425  (months      )
   Biowin4 (Primary Survey Model) :   3.0427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2399
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4935
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 14.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  25.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4938 E-12 cm3/molecule-sec
      Half-Life =     1.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.98E+004
      Log Koc:  4.953 

 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 = 2.396 (BCF = 249)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+008  hours   (4.306E+006 days)
    Half-Life from Model Lake : 1.127E+009  hours   (4.698E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.000203        26.9         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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