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ChemSpider 2D Image | 3-fluorobenzaldehyde (4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazone | C18H22FN7

3-fluorobenzaldehyde (4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazone

  • Molecular FormulaC18H22FN7
  • Average mass355.413 Da
  • Monoisotopic mass355.192078 Da
  • ChemSpider ID7949147
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-2-(3-Fluorbenzyliden)hydrazino]-4,6-di(1-pyrrolidinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-[(2E)-2-(3-Fluorobenzylidene)hydrazino]-4,6-di(1-pyrrolidinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-[(2E)-2-(3-Fluorobenzylidène)hydrazino]-4,6-di(1-pyrrolidinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
3-fluorobenzaldehyde (4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazone
Benzaldehyde, 3-fluoro-, 2-(4,6-di-1-pyrrolidinyl-1,3,5-triazin-2-yl)hydrazone [ACD/Index Name]
2-[(2E)-2-(3-fluorobenzylidene)hydrazinyl]-4,6-di(pyrrolidin-1-yl)-1,3,5-triazine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 556.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±30.7 °C
Index of Refraction: 1.694
Molar Refractivity: 98.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 8.34
ACD/KOC (pH 5.5): 113.69
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.25
ACD/KOC (pH 7.4): 357.89
Polar Surface Area: 70 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 256.3±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.2994
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.796E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -8.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6326
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2513  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7149  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1998
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7006
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3627 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.459E+005
      Log Koc:  5.391 

 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 = 2.842 (BCF = 694.6)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+007  hours   (7.902E+005 days)
    Half-Life from Model Lake : 2.069E+008  hours   (8.621E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.000669        6.52         1000       
   Water     2.89            4.32e+003    1000       
   Soil      82.5            8.64e+003    1000       
   Sediment  14.7            3.89e+004    0          
     Persistence Time: 9.44e+003 hr




                    

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