InChI=1/C11H11F/c1-8(9-2-3-9)10-4-6-11(12)7-5-10/h4-7,9H,1-3H2

Inherent Properties, Identifiers and References

ChemSpider ID:	63205
Empirical Formula:	C₁₁H₁₁F
Molecular Weight:	162.2034
Nominal Mass:	162 Da
Average Mass:	162.2034 Da
Monoisotopic Mass:	162.084479 Da

Systematic Name:

1-(1-cyclopropylethenyl)-4-fluorobenzene

SMILES:

Fc2ccc(\C(=C)C1CC1)cc2 Copy

InChI:

InChI=1/C11H11F/c1-8(9-2-3-9)10-4-6-11(12)7-5-10/h4-7,9H,1-3H2 Copy

InChIKey:

YLAUWEDWRUWPNX-UHFFFAOYAF

Std. InChI:

InChI=1S/C11H11F/c1-8(9-2-3-9)10-4-6-11(12)7-5-10/h4-7,9H,1-3H2 Copy

Std. InChIKey:

YLAUWEDWRUWPNX-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	3.63	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.63	ACD/LogD (pH 7.4):	3.63
ACD/BCF (pH 5.5):	336.5	ACD/BCF (pH 7.4):	336.5
ACD/KOC (pH 5.5):	2240.91	ACD/KOC (pH 7.4):	2240.91
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	0 Å²
Index of Refraction:	1.553	Molar Refractivity:	47.64 cm³
Molar Volume:	148.7 cm³	Polarizability:	18.88 10^-24cm³
Surface Tension:	36.9 dyne/cm	Density:	1.09 g/cm³
Flash Point:	76.4 °C	Enthalpy of Vaporization:	43.27 kJ/mol
Boiling Point:	214.7 °C at 760 mmHg	Vapour Pressure:	0.225 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.316  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.82
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.233E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -0.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1397
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3441
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1067
 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):  38.7 Pa (0.29 mm Hg)
  Log Koa (Koawin est  ): 5.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-008 
       Octanol/air (Koa) model:  4.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.8E-006 
       Mackay model           :  6.21E-006 
       Octanol/air (Koa) model:  3.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8115 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.385 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 4.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 2.718 (BCF = 522.4)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00393 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.489  hours
    Half-Life from Model Lake :        123  hours   (5.127 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    41.91  percent
    Total to Air:               33.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           1.42         1000       
   Water     9.12            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  5.96            8.1e+003     0          
     Persistence Time: 883 hr

SimBioSys LASSO