ChemSpider 2D Image | 6-[(2E)-2-Benzylidenehydrazino]-N'-(4-fluorophenyl)-N,N-dimethyl-1,3,5-triazine-2,4-diamine | C18H18FN7

6-[(2E)-2-Benzylidenehydrazino]-N'-(4-fluorophenyl)-N,N-dimethyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC18H18FN7
  • Average mass351.381 Da
  • Monoisotopic mass351.160767 Da
  • ChemSpider ID7873991

  • Double-bond stereo - Double-bond stereo

More details:

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

6-[(2E)-2-Benzylidenehydrazino]-N'-(4-fluorophenyl)-N,N-dimethyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-[(2E)-2-Benzylidènehydrazino]-N'-(4-fluorophényl)-N,N-diméthyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-[(2E)-2-Benzylidenhydrazino]-N'-(4-fluorphenyl)-N,N-dimethyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
Benzaldehyde, 2-[4-(dimethylamino)-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
6-[(2E)-2-benzylidenehydrazinyl]-N'-(4-fluorophenyl)-N,N-dimethyl-1,3,5-triazine-2,4-diamine

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

A1400/0062548 [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: 539.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.2±30.7 °C
Index of Refraction: 1.639
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 47.82
ACD/KOC (pH 5.5): 427.34
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.23
ACD/KOC (pH 7.4): 1047.68
Polar Surface Area: 78 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 277.0±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-007 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):  1.07
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5311
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4021  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3765
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3616
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 14.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2227 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.5E+005
      Log Koc:  5.544 

 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 = 2.365 (BCF = 231.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.301E+008  hours   (3.875E+007 days)
    Half-Life from Model Lake : 1.015E+010  hours   (4.228E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       2.07e-005       4.33         1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.38            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

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