ChemSpider 2D Image | (2Z,4Z,6Z,8Z)-9-(4-Azido-2,3,5,6-tetrafluorophenyl)-3,7-dimethyl-2,4,6,8-nonatetraenal | C17H13F4N3O

(2Z,4Z,6Z,8Z)-9-(4-Azido-2,3,5,6-tetrafluorophenyl)-3,7-dimethyl-2,4,6,8-nonatetraenal

  • Molecular FormulaC17H13F4N3O
  • Average mass351.298 Da
  • Monoisotopic mass351.099487 Da
  • ChemSpider ID4952789

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,4Z,6Z,8Z)-9-(4-Azido-2,3,5,6-tetrafluorophenyl)-3,7-dimethyl-2,4,6,8-nonatetraenal [ACD/IUPAC Name]
(2Z,4Z,6Z,8Z)-9-(4-Azido-2,3,5,6-tétrafluorophényl)-3,7-diméthyl-2,4,6,8-nonatétraénal [French] [ACD/IUPAC Name]
(2Z,4Z,6Z,8Z)-9-(4-Azido-2,3,5,6-tetrafluorphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenal [German] [ACD/IUPAC Name]
2,4,6,8-Nonatetraenal, 9-(4-azido-2,3,5,6-tetrafluorophenyl)-3,7-dimethyl-, (2Z,4Z,6Z,8Z)- [ACD/Index Name]
(2Z,4Z,6Z,8Z)-9-(4-AZIDO-2,3,5,6-TETRAFLUOROPHENYL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENAL
158632-36-1 [RN]
2,4,6,8-Nonatetraenal, 9-(4-azido-2,3,5,6-tetrafluorophenyl)-3,7-dimethyl-, (all-E)-
9-(4'-Azido-2',3',5',6'-tetrafluorophenyl)-3,7-dimethyl-2,4,6,8-nonatetraenal
9-Atdn

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1802.31
ACD/KOC (pH 5.5): 7449.38
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1802.31
ACD/KOC (pH 7.4): 7449.38
Polar Surface Area: 29 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  4246
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.896E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -11.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.3755
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8152  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0793
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 11.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  0.053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.6899 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.022400 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.776 Min
   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    :  4540
      Log Koc:  3.657 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.073E+010  hours   (8.64E+008 days)
    Half-Life from Model Lake : 2.262E+011  hours   (9.425E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000595        0.309        1000       
   Water     53.8            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 1.48e+003 hr

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