ChemSpider 2D Image | (1E,2E,4Z,6E)-4,8-Dichloro-3,7-dimethyl-N-[(pentafluorobenzyl)oxy]-2,4,6-octatrien-1-imine | C17H14Cl2F5NO

(1E,2E,4Z,6E)-4,8-Dichloro-3,7-dimethyl-N-[(pentafluorobenzyl)oxy]-2,4,6-octatrien-1-imine

  • Molecular FormulaC17H14Cl2F5NO
  • Average mass414.197 Da
  • Monoisotopic mass413.037262 Da
  • ChemSpider ID17342819
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,2E,4Z,6E)-4,8-Dichlor-3,7-dimethyl-N-[(pentafluorbenzyl)oxy]-2,4,6-octatrien-1-imin [German] [ACD/IUPAC Name]
(1E,2E,4Z,6E)-4,8-Dichloro-3,7-dimethyl-N-[(pentafluorobenzyl)oxy]-2,4,6-octatrien-1-imine [ACD/IUPAC Name]
(1E,2E,4Z,6E)-4,8-Dichloro-3,7-diméthyl-N-[(pentafluorobenzyl)oxy]-2,4,6-octatrién-1-imine [French] [ACD/IUPAC Name]
2,4,6-Octatrienal, 4,8-dichloro-3,7-dimethyl-, O-[(2,3,4,5,6-pentafluorophenyl)methyl]oxime, (1E,2E,4Z,6E)- [ACD/Index Name]
2,4,6-Octatrienal, 4,8-dichloro-3,7-dimethyl-, O-[(2,3,4,5,6-pentafluorophenyl)methyl]oxime, (2E,4Z,6E)-
935694-33-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 426.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 212.0±31.5 °C
Index of Refraction: 1.480
Molar Refractivity: 91.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23416.69
ACD/KOC (pH 5.5): 46697.32
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23416.69
ACD/KOC (pH 7.4): 46697.32
Polar Surface Area: 22 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 28.2±7.0 dyne/cm
Molar Volume: 320.3±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    Subcooled liquid VP: 2.63E-005 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):  0.00412
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081483 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.471E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -1.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.7224
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.0972  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4686
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2799
 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):  0.00351 Pa (2.63E-005 mm Hg)
  Log Koa (Koawin est  ): 8.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  6.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.03 
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  0.00555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8144 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.917567 E-17 cm3/molecule-sec
      Half-Life =     0.194 Days (at 7E11 mol/cm3)
      Half-Life =      4.648 Hrs
   Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.29E+007
      Log Koc:  7.111 

 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 = 4.514 (BCF = 3.266e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000506 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.432  hours
    Half-Life from Model Lake :        219  hours   (9.125 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00841         1.59         1000       
   Water     0.882           4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 9.68e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement