InChI=1/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2

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Search term: UGZFDPFADQHEMW-UHFFFAOYAQ
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Inherent Properties, Identifiers and References

ChemSpider ID:	121112
Empirical Formula:	C₉H₆F₃NO
Molecular Weight:	201.1452
Nominal Mass:	201 Da
Average Mass:	201.1452 Da
Monoisotopic Mass:	201.040148 Da

Systematic Name:

2-[3-(trifluoromethyl)phenoxy]acetonitrile

SMILES:

FC(F)(F)c1cc(OCC#N)ccc1

InChI:

InChI=1/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2

InChIKey:

UGZFDPFADQHEMW-UHFFFAOYAQ

Std. InChI:

InChI=1S/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2

Std. InChIKey:

UGZFDPFADQHEMW-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 82-84/0.5mm

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

Refraction Index: 1.4610

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Safety: HARMFUL

See Chemical Safety

Names and Synonyms

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

3-(Trifluoromethyl)phenoxyacetonitrile

2-[3-(trifluoromethyl)phenoxy]acetonitrile

2145-31-5 [RN]

3-(Trifluoromethyl)phenoxyacetonitrile 97%

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:	2.88	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.88	ACD/LogD (pH 7.4):	2.88
ACD/BCF (pH 5.5):	91.59	ACD/BCF (pH 7.4):	91.59
ACD/KOC (pH 5.5):	882.91	ACD/KOC (pH 7.4):	882.91
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	33.02 Å²
Index of Refraction:	1.453	Molar Refractivity:	42.45 cm³
Molar Volume:	156.8 cm³	Polarizability:	16.83 10^-24cm³
Surface Tension:	30.7 dyne/cm	Density:	1.282 g/cm³
Flash Point:	104.7 °C	Enthalpy of Vaporization:	48.68 kJ/mol
Boiling Point:	249.6 °C at 760 mmHg	Vapour Pressure:	0.0228 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0156  (Modified Grain method)
    Subcooled liquid VP: 0.022 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  409.1
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -0.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5703
   Biowin2 (Non-Linear Model)     :   0.7982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1012  (months      )
   Biowin4 (Primary Survey Model) :   3.2950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5150
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6584
 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):  2.93 Pa (0.022 mm Hg)
  Log Koa (Koawin est  ): 2.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  9.08E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-005 
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  7.26E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3367 E-12 cm3/molecule-sec
      Half-Life =     2.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.9
      Log Koc:  2.734 

 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 = 0.885 (BCF = 7.68)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.00759 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.557  hours
    Half-Life from Model Lake :      135.9  hours   (5.663 days)

 Removal In Wastewater Treatment:
    Total removal:              75.05  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.95  percent
    Total to Air:               74.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.1            59.2         1000       
   Water     60.6            1.44e+003    1000       
   Soil      11.1            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 142 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 4, 2, 2, 6, 0, 0, 0, 0, 9, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00