ChemSpider 2D Image | 5-(4-Methoxyphenyl)-3-{(2E)-2-[4-(2-methyl-2-propanyl)benzylidene]hydrazino}-1,2,4-triazine | C21H23N5O

5-(4-Methoxyphenyl)-3-{(2E)-2-[4-(2-methyl-2-propanyl)benzylidene]hydrazino}-1,2,4-triazine

  • Molecular FormulaC21H23N5O
  • Average mass361.440 Da
  • Monoisotopic mass361.190247 Da
  • ChemSpider ID7888801

  • Double-bond stereo - Double-bond stereo

More details:

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

5-(4-Methoxyphenyl)-3-{(2E)-2-[4-(2-methyl-2-propanyl)benzyliden]hydrazino}-1,2,4-triazin [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-3-{(2E)-2-[4-(2-methyl-2-propanyl)benzylidene]hydrazino}-1,2,4-triazine [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-3-{(2E)-2-[4-(2-méthyl-2-propanyl)benzylidène]hydrazino}-1,2,4-triazine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(1,1-dimethylethyl)-, 2-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazone [ACD/Index Name]
353518-89-5 [RN]
4-tert-butylbenzaldehyde [5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazone
HNVXXFHZZNTUFB-LPYMAVHISA-N
N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine

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

AN-655/13534031 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 547.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 284.9±32.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 108.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1173.13
    ACD/KOC (pH 5.5): 5462.42
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1182.20
    ACD/KOC (pH 7.4): 5504.68
    Polar Surface Area: 72 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 316.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-011  (Modified Grain method)
    Subcooled liquid VP: 8.48E-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):  2.588
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5234
   Biowin2 (Non-Linear Model)     :   0.1682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1302  (months      )
   Biowin4 (Primary Survey Model) :   3.2499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4642
 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):  1.13E-006 Pa (8.48E-009 mm Hg)
  Log Koa (Koawin est  ): 10.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8844 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.18E+005
      Log Koc:  5.338 

 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 = 2.284 (BCF = 192.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.953E+005  hours   (1.23E+004 days)
    Half-Life from Model Lake : 3.221E+006  hours   (1.342E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.134           8.59         1000       
   Water     11.7            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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