ChemSpider 2D Image | 6-{(2E)-2-[(2-Methoxy-1-naphthyl)methylene]hydrazino}-N,N'-diphenyl-1,3,5-triazine-2,4-diamine | C27H23N7O

6-{(2E)-2-[(2-Methoxy-1-naphthyl)methylene]hydrazino}-N,N'-diphenyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC27H23N7O
  • Average mass461.518 Da
  • Monoisotopic mass461.196411 Da
  • ChemSpider ID7882928
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-6-(2-((2-methoxynaphthalen-1-yl)methylene)hydrazinyl)-N2,N4-diphenyl-1,3,5-triazine-2,4-diamine
1-Naphthalenecarboxaldehyde, 2-methoxy-, 2-[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
6-{(2E)-2-[(2-Methoxy-1-naphthyl)methylen]hydrazino}-N,N'-diphenyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-{(2E)-2-[(2-Methoxy-1-naphthyl)methylene]hydrazino}-N,N'-diphenyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-{(2E)-2-[(2-Méthoxy-1-naphtyl)méthylène]hydrazino}-N,N'-diphényl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-{(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl}-N,N'-diphenyl-1,3,5-triazine-2,4-diamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 712.6±62.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.8±33.4 °C
Index of Refraction: 1.678
Molar Refractivity: 136.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4071.27
ACD/KOC (pH 5.5): 12261.20
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 4977.08
ACD/KOC (pH 7.4): 14989.15
Polar Surface Area: 96 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 362.8±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-015  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  0.003065
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00049891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -14.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4579
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6494  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5421
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7568
 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):  7.17E-010 Pa (5.38E-012 mm Hg)
  Log Koa (Koawin est  ): 21.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E+003 
       Octanol/air (Koa) model:  3.1E+008 
   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 = 315.4955 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.410 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    :  4.359E+007
      Log Koc:  7.639 

 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 = 4.042 (BCF = 1.101e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+013  hours   (7.299E+011 days)
    Half-Life from Model Lake : 1.911E+014  hours   (7.963E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       2.24e-005       0.814        1000       
   Water     0.777           4.32e+003    1000       
   Soil      55              8.64e+003    1000       
   Sediment  44.2            3.89e+004    0          
     Persistence Time: 1.43e+004 hr




                    

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