ChemSpider 2D Image | 6-{(2E)-2-[(2E)-3-(2-Furyl)-2-propen-1-ylidene]hydrazino}-N,N'-diphenyl-1,3,5-triazine-2,4-diamine | C22H19N7O

6-{(2E)-2-[(2E)-3-(2-Furyl)-2-propen-1-ylidene]hydrazino}-N,N'-diphenyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC22H19N7O
  • Average mass397.433 Da
  • Monoisotopic mass397.165100 Da
  • ChemSpider ID7917533

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propenal, 3-(2-furanyl)-, 2-[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]hydrazone, (1E,2E)- [ACD/Index Name]
6-{(2E)-2-[(2E)-3-(2-Furyl)-2-propen-1-yliden]hydrazino}-N,N'-diphenyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-{(2E)-2-[(2E)-3-(2-Furyl)-2-propen-1-ylidene]hydrazino}-N,N'-diphenyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-{(2E)-2-[(2E)-3-(2-Furyl)-2-propén-1-ylidène]hydrazino}-N,N'-diphényl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
((1E,3E)-4-(2-furyl)-1-azabuta-1,3-dienyl)[4,6-bis(phenylamino)(1,3,5-triazin-2-yl)]amine
2-N-[[(E)-3-(FURAN-2-YL)PROP-2-ENYLIDENE]AMINO]-4-N,6-N-DIPHENYL-1,3,5-TRIAZINE-2,4,6-TRIAMINE
6-{(2E)-2-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]hydrazinyl}-N,N'-diphenyl-1,3,5-triazine-2,4-diamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.9±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.3±32.1 °C
Index of Refraction: 1.670
Molar Refractivity: 116.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1929.20
ACD/KOC (pH 5.5): 7693.59
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2035.82
ACD/KOC (pH 7.4): 8118.76
Polar Surface Area: 100 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 311.9±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-009 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):  0.06992
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.919E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -12.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3565
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8491  (months      )
   Biowin4 (Primary Survey Model) :   3.0098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6003
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9149
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 17.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  1.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.3400 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 265.9400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.810 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.958 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.76E+006
      Log Koc:  6.989 

 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 = 3.179 (BCF = 1511)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.291E+011  hours   (5.38E+009 days)
    Half-Life from Model Lake : 1.409E+012  hours   (5.869E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       3.9e-005        0.797        1000       
   Water     4.26            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  33.2            1.3e+004     0          
     Persistence Time: 4.19e+003 hr

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