ChemSpider 2D Image | 2-Methoxy-6-[(E)-{[4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-4-nitrophenol | C19H24N8O5

2-Methoxy-6-[(E)-{[4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-4-nitrophenol

  • Molecular FormulaC19H24N8O5
  • Average mass444.444 Da
  • Monoisotopic mass444.186981 Da
  • ChemSpider ID17949693

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methoxy-6-[(E)-{[4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-4-nitrophenol [ACD/IUPAC Name]
2-Methoxy-6-[(E)-{[4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-4-nitrophenol [German] [ACD/IUPAC Name]
2-Méthoxy-6-[(E)-{[4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}méthyl]-4-nitrophénol [French] [ACD/IUPAC Name]
Benzaldehyde, 2-hydroxy-3-methoxy-5-nitro-, 2-[4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
6-{(1E)-2-[(6-morpholin-4-yl-4-pyrrolidinyl(1,3,5-triazin-2-yl))amino]-2-azavinyl}-2-methoxy-4-nitrophenol

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

Density: 1.6±0.1 g/cm3
Boiling Point: 710.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 383.6±35.7 °C
Index of Refraction: 1.720
Molar Refractivity: 112.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 21.75
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.68
Polar Surface Area: 154 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 68.7±7.0 dyne/cm
Molar Volume: 284.0±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-014  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  0.3447
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.324E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -18.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2697
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2815  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5717  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4247
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8019
 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):  6.83E-010 Pa (5.12E-012 mm Hg)
  Log Koa (Koawin est  ): 22.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+003 
       Octanol/air (Koa) model:  1.12E+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 =  96.9414 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.111E+004
      Log Koc:  4.324 

 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 = 2.290 (BCF = 194.8)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+017  hours   (4.807E+015 days)
    Half-Life from Model Lake : 1.258E+018  hours   (5.243E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       5.41e-009       2.65         1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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