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

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Search term: YLAUWEDWRUWPNX-UHFFFAOYAF
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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-cyclopropylvinyl)-4-fluoro-benzene

SMILES:

Fc2ccc(\C(=C)C1CC1)cc2

InChI:

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

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

Std. InChIKey:

YLAUWEDWRUWPNX-UHFFFAOYSA-N

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1-(1-Cyclopropylvinyl)-4-fluorobenzene

212-575-7 [EINECS/ELINCS]

benzene, 1-(1-cyclopropylethenyl)-4-fluoro-

827-87-2 [RN]

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

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

EPI Summary

            
 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

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 4, 0, 2, 6, 0, 0, 0, 2, 3, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.92
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.76
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.19
Other Enzymes	AChE, acetylcholinesterase	1eve	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00