InChI=1/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3

Advertisements

1 hit(s) found in 0.05 seconds
Search term: WOKICPFFJCXEDW-UHFFFAOYAJ
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	119928
Empirical Formula:	C₄H₆ClF₃O
Molecular Weight:	162.538
Nominal Mass:	162 Da
Average Mass:	162.538 Da
Monoisotopic Mass:	162.005927 Da

Systematic Name:

2-chloro-1-ethoxy-1,1,2-trifluoro-ethane

SMILES:

ClC(F)C(F)(F)OCC

InChI:

InChI=1/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3

InChIKey:

WOKICPFFJCXEDW-UHFFFAOYAJ

Std. InChI:

InChI=1S/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3

Std. InChIKey:

WOKICPFFJCXEDW-UHFFFAOYSA-N

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Specific Gravity: 1.273

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

predicted physchem properties

Boiling Point: 82°/630mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Names and Synonyms

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

2-Chloro-1,1,2-trifluoroethyl ethyl ether

2-Chloro-1,1,2-trifluoroethyl ethyl ether 97%

310-71-4 [RN]

Ethoxyflurane

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:	1.85	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.85	ACD/LogD (pH 7.4):	1.85
ACD/BCF (pH 5.5):	14.93	ACD/BCF (pH 7.4):	14.93
ACD/KOC (pH 5.5):	241.05	ACD/KOC (pH 7.4):	241.05
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.347	Molar Refractivity:	27.59 cm³
Molar Volume:	129 cm³	Polarizability:	10.93 10^-24cm³
Surface Tension:	19.2 dyne/cm	Density:	1.259 g/cm³
Flash Point:	5.3 °C	Enthalpy of Vaporization:	31.2 kJ/mol
Boiling Point:	85.1 °C at 760 mmHg	Vapour Pressure:	78.5 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  68.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  142  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  888.8
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3428.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.417E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -0.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0275
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0105
 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):  1.85E+004 Pa (139 mm Hg)
  Log Koa (Koawin est  ): 2.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-010 
       Octanol/air (Koa) model:  2.25E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-009 
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  1.8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6640 E-12 cm3/molecule-sec
      Half-Life =    16.107 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.78
      Log Koc:  1.488 

 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 = 0.990 (BCF = 9.783)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.00422 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.478  hours
    Half-Life from Model Lake :        123  hours   (5.126 days)

 Removal In Wastewater Treatment:
    Total removal:              63.04  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.28  percent
    Total to Air:               61.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.8            387          1000       
   Water     43.6            900          1000       
   Soil      18.4            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 189 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 3, 0, 3, 0, 0, 0, 0, 0, 0, 12, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Kinases	EGFr, epidermal growth factor receptor	1m17	0.21
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.07
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.05
Serine Proteases	FXa, factor Xa	1f0r	0.05
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	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
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00