ChemSpider 2D Image | 1-FLUORO-5-HEXENE | C6H11F

1-FLUORO-5-HEXENE

  • Molecular FormulaC6H11F
  • Average mass102.150 Da
  • Monoisotopic mass102.084480 Da
  • ChemSpider ID9378

More details:

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

1-FLUORO-5-HEXENE
1-Hexene, 6-fluoro- [ACD/Index Name]
373-15-9 [RN]
6-Fluor-1-hexen [German] [ACD/IUPAC Name]
6-Fluoro-1-hexene [ACD/IUPAC Name]
6-Fluoro-1-hexène [French] [ACD/IUPAC Name]
6-Fluorohex-1-ene
"1-HEXENE, 6-FLUORO-"
4-01-00-00831 [Beilstein]

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

BRN 1699300 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 87.4±9.0 °C at 760 mmHg
Vapour Pressure: 71.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.4±3.0 kJ/mol
Flash Point: 14.2±11.9 °C
Index of Refraction: 1.381
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.11
ACD/KOC (pH 5.5): 736.55
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.11
ACD/KOC (pH 7.4): 736.55
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 19.5±3.0 dyne/cm
Molar Volume: 128.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  132  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  263.5
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.733E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  1.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6418
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7195
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.71E+004 Pa (128 mm Hg)
  Log Koa (Koawin est  ): 1.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-010 
       Octanol/air (Koa) model:  1.64E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-009 
       Mackay model           :  1.41E-008 
       Octanol/air (Koa) model:  1.31E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6706 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.326 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.02E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.681 (BCF = 47.98)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.45 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.033  hours
    Half-Life from Model Lake :      96.01  hours   (4.001 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.44  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.03  percent
    Total to Air:               96.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.39            6.28         1000       
   Water     84.9            360          1000       
   Soil      4.01            720          1000       
   Sediment  1.68            3.24e+003    0          
     Persistence Time: 72.3 hr

Click to predict properties on the Chemicalize site


Advertisement