ChemSpider 2D Image | 2,3,5,6-Tetrafluorophenyl 5-iodo-3,3-dimethyl-4-pentenoate | C13H11F4IO2

2,3,5,6-Tetrafluorophenyl 5-iodo-3,3-dimethyl-4-pentenoate

  • Molecular FormulaC13H11F4IO2
  • Average mass402.123 Da
  • Monoisotopic mass401.973969 Da
  • ChemSpider ID4942971

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-5-Iodo-3,3-diméthyl-4-penténoate de 2,3,5,6-tétrafluorophényle [French] [ACD/IUPAC Name]
2,3,5,6-Tetrafluorophenyl (4E)-5-iodo-3,3-dimethyl-4-pentenoate [ACD/IUPAC Name]
2,3,5,6-Tetrafluorophenyl 5-iodo-3,3-dimethyl-4-pentenoate [ACD/IUPAC Name]
2,3,5,6-Tetrafluorphenyl-(4E)-5-iod-3,3-dimethyl-4-pentenoat [German] [ACD/IUPAC Name]
4-Pentenoic acid, 5-iodo-3,3-dimethyl-, 2,3,5,6-tetrafluorophenyl ester [ACD/Index Name]
4-Pentenoic acid, 5-iodo-3,3-dimethyl-, 2,3,5,6-tetrafluorophenyl ester, (4E)- [ACD/Index Name]
126296-30-8 [RN]
2,3,5,6-Tetrafluorophenyl-3,3-dimethyl-5-iodo-4-pentenoate
2,3,5,6-Tfdip

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

Density: 1.7±0.1 g/cm3
Boiling Point: 360.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.6±27.9 °C
Index of Refraction: 1.529
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4035.36
ACD/KOC (pH 5.5): 13264.30
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4035.36
ACD/KOC (pH 7.4): 13264.30
Polar Surface Area: 26 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 238.9±3.0 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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000415 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):  0.09214
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.560E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -2.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.6936
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6108  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0675
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2981
 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):  0.0553 Pa (0.000415 mm Hg)
  Log Koa (Koawin est  ): 8.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-005 
       Octanol/air (Koa) model:  2.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.00197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7142 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  17.6902 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.168 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    7.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    93.551 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    46.775 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.561E+004
      Log Koc:  4.193 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.926E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.415  days   
  Kb Half-Life at pH 7:     274.146  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.365 (BCF = 2317)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.35  hours   (1.14 days)
    Half-Life from Model Lake :      466.5  hours   (19.44 days)

 Removal In Wastewater Treatment:
    Total removal:              84.87  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.90  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           16.2         1000       
   Water     3.06            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  27.2            3.89e+004    0          
     Persistence Time: 5.96e+003 hr

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