ChemSpider 2D Image | 6-[(4-benzhydryl-1-piperazinyl)methyl]-N~2~-(2-methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine | C29H33N7O

6-[(4-benzhydryl-1-piperazinyl)methyl]-N2-(2-methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC29H33N7O
  • Average mass495.619 Da
  • Monoisotopic mass495.274658 Da
  • ChemSpider ID3791599

More details:

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

1,3,5-Triazine-2,4-diamine, 6-[[4-(diphenylmethyl)-1-piperazinyl]methyl]-N2-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
6-[(4-benzhydryl-1-piperazinyl)methyl]-N2-(2-methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine
6-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-N-(2-methoxy-5-methylphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-N-(2-methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-{[4-(Diphénylméthyl)-1-pipérazinyl]méthyl}-N-(2-méthoxy-5-méthylphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-(4-Benzhydryl-piperazin-1-ylmethyl)-N-(2-methoxy-5-methyl-phenyl)-[1,3,5]triazine-2,4-diamine
6-[(4-benzhydrylpiperazin-1-yl)methyl]-2-N-(2-methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine
6-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-N-(2-methoxy-5-methylphenyl)-1,3,5-triazine-2,4-diamine
885901-61-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 689.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 370.8±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 147.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 76.60
ACD/KOC (pH 5.5): 606.03
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.53
ACD/KOC (pH 7.4): 1428.31
Polar Surface Area: 92 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 397.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-015  (Modified Grain method)
    Subcooled liquid VP: 2.97E-012 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):  0.9241
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21121 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -18.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0859
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3008  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7732
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4794
 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):  3.96E-010 Pa (2.97E-012 mm Hg)
  Log Koa (Koawin est  ): 22.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E+003 
       Octanol/air (Koa) model:  1.19E+010 
   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 = 402.4299 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.137 Min
   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    :  2.099E+007
      Log Koc:  7.322 

 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 = 2.519 (BCF = 330.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.517E+016  hours   (2.716E+015 days)
    Half-Life from Model Lake :  7.11E+017  hours   (2.962E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       1.93e-008       0.638        1000       
   Water     3.47            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  6.71            3.89e+004    0          
     Persistence Time: 8.71e+003 hr

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