ChemSpider 2D Image | N-(2-Furylmethyl)-6-[(2Z)-2-(4-methoxybenzylidene)hydrazino]-N'-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine | C23H23N7O3

N-(2-Furylmethyl)-6-[(2Z)-2-(4-methoxybenzylidene)hydrazino]-N'-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC23H23N7O3
  • Average mass445.474 Da
  • Monoisotopic mass445.186249 Da
  • ChemSpider ID4497558

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzaldehyde, 4-methoxy-, 2-[4-[(2-furanylmethyl)amino]-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
N-(2-Furylmethyl)-6-[(2Z)-2-(4-methoxybenzyliden)hydrazino]-N'-(4-methoxyphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-6-[(2Z)-2-(4-methoxybenzylidene)hydrazino]-N'-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-6-[(2Z)-2-(4-méthoxybenzylidène)hydrazino]-N'-(4-méthoxyphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
4-methoxybenzaldehyde [4-[(2-furylmethyl)amino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazone
4-methoxybenzaldehyde {4-[(2-furylmethyl)amino]-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}hydrazone

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

BAS 00442741 [DBID]
BIM-0023180.P001 [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: 668.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.3±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 123.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 557.47
ACD/KOC (pH 5.5): 2763.58
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 941.78
ACD/KOC (pH 7.4): 4668.78
Polar Surface Area: 119 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 339.1±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-010 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):  0.1921
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -15.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3413
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5827  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3955
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6249
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 19.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  1.68E+007 
   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 = 212.2854 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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    :  2.014E+006
      Log Koc:  6.304 

 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 = 2.513 (BCF = 325.6)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.89E+013  hours   (3.704E+012 days)
    Half-Life from Model Lake : 9.698E+014  hours   (4.041E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       2.13e-007       1.21         1000       
   Water     3.48            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.7e+003 hr

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