ChemSpider 2D Image | [(1Z)-1-Fluoro-1-propen-1-yl]benzene | C9H9F

[(1Z)-1-Fluoro-1-propen-1-yl]benzene

  • Molecular FormulaC9H9F
  • Average mass136.166 Da
  • Monoisotopic mass136.068832 Da
  • ChemSpider ID10383731

  • Double-bond stereo - Double-bond stereo

More details:

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

[(1Z)-1-Fluor-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
[(1Z)-1-Fluoro-1-propen-1-yl]benzene [ACD/IUPAC Name]
[(1Z)-1-Fluoro-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
Benzene, [(1Z)-1-fluoro-1-propen-1-yl]- [ACD/Index Name]
(1-Fluoroprop-1-en-1-yl)benzene
14251-63-9 [RN]
75321-94-7 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 175.1±10.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 53.3±12.1 °C
Index of Refraction: 1.500
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.10
ACD/KOC (pH 5.5): 1007.18
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.10
ACD/KOC (pH 7.4): 1007.18
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 139.2±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  116.8
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -0.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3721
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4240
 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):  165 Pa (1.24 mm Hg)
  Log Koa (Koawin est  ): 3.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-008 
       Octanol/air (Koa) model:  1.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-007 
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  1.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2182 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.348 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.460000 E-17 cm3/molecule-sec
      Half-Life =     0.210 Days (at 7E11 mol/cm3)
      Half-Life =      5.037 Hrs
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 1.889 (BCF = 77.4)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.00829 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.273  hours
    Half-Life from Model Lake :      111.7  hours   (4.656 days)

 Removal In Wastewater Treatment:
    Total removal:              77.66  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     6.39  percent
    Total to Air:               71.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            3.61         1000       
   Water     30.6            360          1000       
   Soil      66.7            720          1000       
   Sediment  1.03            3.24e+003    0          
     Persistence Time: 204 hr

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