ChemSpider 2D Image | 2-methyl-3-phenylacrylaldehyde (4,6-di-1-piperidinyl-1,3,5-triazin-2-yl)hydrazone | C23H31N7

2-methyl-3-phenylacrylaldehyde (4,6-di-1-piperidinyl-1,3,5-triazin-2-yl)hydrazone

  • Molecular FormulaC23H31N7
  • Average mass405.539 Da
  • Monoisotopic mass405.264099 Da
  • ChemSpider ID1335537

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(2E)-2-[(2Z)-2-Methyl-3-phenyl-2-propen-1-yliden]hydrazino}-4,6-di(1-piperidinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-{(2E)-2-[(2Z)-2-Methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-4,6-di(1-piperidinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-{(2E)-2-[(2Z)-2-Méthyl-3-phényl-2-propén-1-ylidène]hydrazino}-4,6-di(1-pipéridinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2-methyl-3-phenylacrylaldehyde (4,6-di-1-piperidinyl-1,3,5-triazin-2-yl)hydrazone
2-methyl-3-phenylacrylaldehyde [4,6-di(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone
2-Propenal, 2-methyl-3-phenyl-, 2-(4,6-di-1-piperidinyl-1,3,5-triazin-2-yl)hydrazone, (1E,2Z)- [ACD/Index Name]
N-(4,6-Di-piperidin-1-yl-[1,3,5]triazin-2-yl)-N'-(2-methyl-3-phenyl-allylidene)-hydrazine

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

BAS 04456637 [DBID]
MLS000557635 [DBID]
SMR000178178 [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: 606.2±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.4±29.6 °C
Index of Refraction: 1.650
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 20.49
ACD/KOC (pH 5.5): 105.05
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 534.71
ACD/KOC (pH 7.4): 2741.49
Polar Surface Area: 70 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 332.8±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-011  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.00239
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.095E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2816
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5695  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6340  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3529
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1699
 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):  5.47E-007 Pa (4.1E-009 mm Hg)
  Log Koa (Koawin est  ): 15.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49 
       Octanol/air (Koa) model:  773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6832 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.845E+006
      Log Koc:  6.454 

 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 = 4.337 (BCF = 2.174e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+007  hours   (4.913E+005 days)
    Half-Life from Model Lake : 1.286E+008  hours   (5.359E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00115         0.264        1000       
   Water     0.819           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.6            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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