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- Double-bond stereo

1-Fluoro-4-[(2E)-2,4-pentadien-1-yl]benzene

ChemSpider ID: 14254535
Molecular Formula: C₁₁H₁₁F
Monoisotopic mass: 162.084473 Da
Systematic name

1-Fluoro-4-[(2E)-2,4-pentadien-1-yl]benzene
SMILES and InChIs

SMILES:

Fc1ccc(C\C=C\C=C)cc1 Copied

Std. InChI:

InChI=1S/C11H11F/c1-2-3-4-5-10-6-8-11(12)9-7-10/h2-4,6-9H,1,5H2/b4-3+ Copied

Std. InChIKey:

NNDRIXGSIJNBJM-ONEGZZNKSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.871	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.87	ACD/LogD (pH 7.4):	3.87
ACD/BCF (pH 5.5):	514.86	ACD/BCF (pH 7.4):	514.86
ACD/KOC (pH 5.5):	3038.27	ACD/KOC (pH 7.4):	3038.27
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	0 Å²
Index of Refraction:	1.512	Molar Refractivity:	49.478 cm³
Molar Volume:	164.689 cm³	Polarizability:	19.614 10^-24cm³
Surface Tension:	30.3540000915527 dyne/cm	Density:	0.985 g/cm³
Flash Point:	79.704 °C	Enthalpy of Vaporization:	43.78 kJ/mol
Boiling Point:	219.96 °C at 760 mmHg	Vapour Pressure:	0.172000005841255 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.211  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.8
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -0.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0850
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2551
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0350
 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):  25.9 Pa (0.194 mm Hg)
  Log Koa (Koawin est  ): 4.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-007 
       Octanol/air (Koa) model:  1.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-006 
       Mackay model           :  9.28E-006 
       Octanol/air (Koa) model:  9.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9096 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.260000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.229 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5262
      Log Koc:  3.721 

 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 = 2.652 (BCF = 449.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.0115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      121.7  hours   (5.07 days)

 Removal In Wastewater Treatment:
    Total removal:              86.94  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    33.04  percent
    Total to Air:               53.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.217           1.62         1000       
   Water     11.6            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  6.18            8.1e+003     0          
     Persistence Time: 679 hr