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- Double-bond stereo

2-BUTENE, 2,3-DICHLORO-1,1,1,4,4,4-HEXAFLUORO-

ChemSpider ID: 2015055
Molecular Formula: C₄Cl₂F₆
Monoisotopic mass: 231.928131 Da
Systematic name

(2E)-2,3-Dichloro-1,1,1,4,4,4-hexafluoro-2-butene
SMILES and InChIs

SMILES:

Cl\C(=C(\Cl)C(F)(F)F)C(F)(F)F Copied

Std. InChI:

InChI=1S/C4Cl2F6/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1+ Copied

Std. InChIKey:

XDIDQEGAKCWQQP-OWOJBTEDSA-N Copied

Names and Identifiers

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Data supplied by datasources and users.

experimental physchem properties
- Melting Point: -67°C
  - units: deg C
- Boiling Point: 67-68°C
  - units: deg C
- Specific Gravity: 1.6203
- Specific Gravity: 1.623

predicted physchem properties
- Boiling Point: 69°

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

ACD/LogP:	5.704	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.70	ACD/LogD (pH 7.4):	5.70
ACD/BCF (pH 5.5):	12739.93	ACD/BCF (pH 7.4):	12739.93
ACD/KOC (pH 5.5):	30204.16	ACD/KOC (pH 7.4):	30204.16
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.351	Molar Refractivity:	30.936 cm³
Molar Volume:	143.332 cm³	Polarizability:	12.264 10^-24cm³
Surface Tension:	17.9409999847412 dyne/cm	Density:	1.625 g/cm³
Flash Point:	3.208 °C	Enthalpy of Vaporization:	29.736 kJ/mol
Boiling Point:	68.499 °C at 760 mmHg	Vapour Pressure:	151.145004272461 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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  55.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  151  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -67.3 deg C
    BP  (exp database):  68.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.52
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5982 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.423E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  2.298  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6270
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3121  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1256
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8068
 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):  1.97E+004 Pa (148 mm Hg)
  Log Koa (Koawin est  ): 1.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-010 
       Octanol/air (Koa) model:  1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-009 
       Mackay model           :  1.22E-008 
       Octanol/air (Koa) model:  8.04E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8019 E-12 cm3/molecule-sec
      Half-Life =     3.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.83E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2074
      Log Koc:  3.317 

 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 = 2.308 (BCF = 203.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.86 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.558  hours
    Half-Life from Model Lake :        145  hours   (6.04 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.95  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    14.76  percent
    Total to Air:               85.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29              90.5         1000       
   Water     52.2            4.32e+003    1000       
   Soil      1.16            8.64e+003    1000       
   Sediment  17.6            3.89e+004    0          
     Persistence Time: 174 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
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	1.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	1.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.91
Kinases	EGFr, epidermal growth factor receptor	1m17	0.79
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.56
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.37
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.34
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.24
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.19
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.06
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.06
Serine Proteases	FXa, factor Xa	1f0r	0.05
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	ALR2, aldose reductase	1ah3	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Serine Proteases	Trypsin	1bju	0.00

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2-BUTENE, 2,3-DICHLORO-1,1,1,4,4,4-HEXAFLUORO-

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2-BUTENE, 2,3-DICHLORO-1,1,1,4,4,4-HEXAFLUORO-

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