ChemSpider 2D Image | 4-[(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-N-(4-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine | C22H23N7O3

4-[(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-N-(4-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine

  • Molecular FormulaC22H23N7O3
  • Average mass433.463 Da
  • Monoisotopic mass433.186249 Da
  • ChemSpider ID4788828

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzodioxole-5-carboxaldehyde, 2-[4-[(4-methylphenyl)amino]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
4-[(2Z)-2-(1,3-Benzodioxol-5-ylmethylen)hydrazino]-N-(4-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-[(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-N-(4-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-[(2Z)-2-(1,3-Benzodioxol-5-ylméthylène)hydrazino]-N-(4-méthylphényl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]

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

A0676/0031462 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 662.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.6±34.3 °C
Index of Refraction: 1.707
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 12.06
ACD/KOC (pH 5.5): 151.50
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.22
ACD/KOC (pH 7.4): 442.24
Polar Surface Area: 106 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 301.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-013  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  4.861
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.821 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Triazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8757
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5048  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6707  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5579
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1066
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 16.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  4.5E+003 
   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 = 530.9855 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.503 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  1575
      Log Koc:  3.197 

 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 = 1.316 (BCF = 20.69)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.524E+011  hours   (3.552E+010 days)
    Half-Life from Model Lake : 9.299E+012  hours   (3.875E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       1.78e-005       0.413        1000       
   Water     6.67            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.203           3.89e+004    0          
     Persistence Time: 6.56e+003 hr

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