ChemSpider 2D Image | 4-[(E)-{[4,6-Di(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]phenyl 3-methylbenzoate | C28H33N7O2

4-[(E)-{[4,6-Di(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]phenyl 3-methylbenzoate

  • Molecular FormulaC28H33N7O2
  • Average mass499.607 Da
  • Monoisotopic mass499.269562 Da
  • ChemSpider ID7864425

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Méthylbenzoate de 4-[(E)-{[4,6-di(1-pipéridinyl)-1,3,5-triazin-2-yl]hydrazono}méthyl]phényle [French] [ACD/IUPAC Name]
4-[(E)-{[4,6-Di(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]phenyl 3-methylbenzoate [ACD/IUPAC Name]
4-[(E)-{[4,6-Di(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]phenyl-3-methylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-methyl-, 4-[(E)-[2-(4,6-di-1-piperidinyl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl ester [ACD/Index Name]
4-[(E)-{2-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]phenyl 3-methylbenzoate

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

BAS 00281518 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 705.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.4±35.7 °C
Index of Refraction: 1.665
Molar Refractivity: 144.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 79.02
ACD/KOC (pH 5.5): 279.36
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2007.08
ACD/KOC (pH 7.4): 7095.66
Polar Surface Area: 96 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 388.2±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-011 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):  0.0003476
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00059555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.972E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3375
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4050  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6538  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1886
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5223
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 18.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  6.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5267 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.547E+006
      Log Koc:  6.932 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.982E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.465  days   
  Kb Half-Life at pH 7:       1.108  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.947 (BCF = 8855)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.665E+009  hours   (2.361E+008 days)
    Half-Life from Model Lake :  6.18E+010  hours   (2.575E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0101          4.31         1000       
   Water     0.711           4.32e+003    1000       
   Soil      45.6            8.64e+003    1000       
   Sediment  53.6            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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