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2,3,4,5,6-Pentafluorobenzylchloride

ChemSpider ID: 62761
Molecular Formula: C₇H₂ClF₅
Average mass: 216.535797 Da
Monoisotopic mass: 215.976517 Da
Systematic name

1-(Chloromethyl)-2,3,4,5,6-pentafluorobenzene
SMILES and InChIs

SMILES:

Fc1c(c(F)c(F)c(F)c1F)CCl Copied

Std. InChI:

InChI=1S/C7H2ClF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2 Copied

Std. InChIKey:

ZLNVRXFZTPRLIK-UHFFFAOYSA-N Copied
Cite this record
CSID:62761, http://www.chemspider.com/Chemical-Structure.62761.html (accessed 05:20, May 26, 2013) Copied

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

1-(Chlormethyl)-2,3,4,5,6-pentafluorbenzol

1-(chloromethyl)-2,3,4,5,6-pentafluorobenzene [ACD/IUPAC Name]

2,3,4,5,6-Pentafluorobenzylchloride

Benzene, (chloromethyl)pentafluoro-

Benzene, 1-(chloromethyl)-2,3,4,5,6-pentafluoro-

α-Chloro-2,3,4,5,6-pentafluorotoluene

(chloromethyl)pentafluorobenzene

1-Chloromethyl-2,3,4,5,6-pentafluoro-benzene

2, 3, 4, 5, 6-Pentafluorobenzylchloride

2,3,4,5, 6-Pentafluorobenzaldehyde

More...

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

NSC 96967 [DBID]

NSC96967 [DBID]

ZINC01627094 [DBID]

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental LogP:
  
  2.671 Vitas-M
- Experimental Refraction Index:
  
  1.443 SynQuest
  
  1.443 Alfa Aesar
Miscellaneous
- Safety:
  
  CORROSIVE / HARMFUL Alfa Aesar

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

ACD/LogP:	2.842	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.84	ACD/LogD (pH 7.4):	2.84
ACD/BCF (pH 5.5):	85.10	ACD/BCF (pH 7.4):	85.10
ACD/KOC (pH 5.5):	837.60	ACD/KOC (pH 7.4):	837.60
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.434	Molar Refractivity:	35.987 cm³
Molar Volume:	138.177 cm³	Polarizability:	14.267 10^-24cm³
Surface Tension:	28.1049995422363 dyne/cm	Density:	1.567 g/cm³
Flash Point:	55.273 °C	Enthalpy of Vaporization:	37.922 kJ/mol
Boiling Point:	158.85 °C at 760 mmHg	Vapour Pressure:	3.33800005912781 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.56
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-003  atm-m3/mole
   Group Method:   7.05E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -0.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.5169
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5128  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1002
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8141
 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):  308 Pa (2.31 mm Hg)
  Log Koa (Koawin est  ): 4.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-009 
       Octanol/air (Koa) model:  8.36E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.52E-007 
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  6.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6384 E-12 cm3/molecule-sec
      Half-Life =    16.755 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.66E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6530
      Log Koc:  3.815 

 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 = 2.223 (BCF = 167.2)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.0705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.514  hours
    Half-Life from Model Lake :      139.9  hours   (5.829 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.80  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    12.54  percent
    Total to Air:               84.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.9            402          1000       
   Water     34.9            4.32e+003    1000       
   Soil      27.5            8.64e+003    1000       
   Sediment  8.73            3.89e+004    0          
     Persistence Time: 262 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	1.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.99
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.96
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.89
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.48
Kinases	EGFr, epidermal growth factor receptor	1m17	0.46
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.28
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.12
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Other Enzymes	ALR2, aldose reductase	1ah3	0.05
Serine Proteases	FXa, factor Xa	1f0r	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Trypsin	1bju	0.00

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2,3,4,5,6-Pentafluorobenzylchloride

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2,3,4,5,6-Pentafluorobenzylchloride

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