InChI=1/C2H4F3N/c3-2(4,5)1-6/h1,6H2

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Search term: KIPSRYDSZQRPEA-UHFFFAOYAZ
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Inherent Properties, Identifiers and References

ChemSpider ID:	9390
Empirical Formula:	C₂H₄F₃N
Molecular Weight:	99.0551
Nominal Mass:	99 Da
Average Mass:	99.0551 Da
Monoisotopic Mass:	99.029584 Da

Systematic Name:

2,2,2-trifluoroethanamine

SMILES:

FC(F)(F)CN

InChI:

InChI=1/C2H4F3N/c3-2(4,5)1-6/h1,6H2

InChIKey:

KIPSRYDSZQRPEA-UHFFFAOYAZ

Std. InChI:

InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2

Std. InChIKey:

KIPSRYDSZQRPEA-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 36-38

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

Flash Point: -16(3F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.245

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

Refraction Index: 1.2950

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: DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes

See Chemical Safety

Names and Synonyms

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

2,2,2-Trifluorethanamin

2,2,2-Trifluoroethanamine

ethanamine, 2,2,2-trifluoro-

2,2, 2-Trifluoroethylamine, hydrochloride

2,2,2-Trifluoroethan-1-Amine

2,2,2-trifluoroethylamine

2,2,2-Trifluoroethylamine 98%

212-041-3 [EINECS/ELINCS]

2-Amino-1,1,1-trifluoroethane

373-88-6 [RN]

More...

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:	0.24	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.05	ACD/LogD (pH 7.4):	0.23
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	16.66	ACD/KOC (pH 7.4):	31.8
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.3	Molar Refractivity:	15.3 cm³
Molar Volume:	81.6 cm³	Polarizability:	6.06 10^-24cm³
Surface Tension:	16.4 dyne/cm	Density:	1.213 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	28.1 kJ/mol
Boiling Point:	36 °C at 760 mmHg	Vapour Pressure:	501 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.27
    Log Kow (Exper. database match) =  0.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  18.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  475  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  37.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.478e+005
       log Kow used: 0.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4062e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-005  atm-m3/mole
   Group Method:   2.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.279E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (exp database)
  Log Kaw used:  -2.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3338
   Biowin2 (Non-Linear Model)     :   0.0494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5523
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0394
 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):  6.32E+004 Pa (474 mm Hg)
  Log Koa (Koawin est  ): 2.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-011 
       Octanol/air (Koa) model:  1.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-009 
       Mackay model           :  3.8E-009 
       Octanol/air (Koa) model:  1.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6167 E-12 cm3/molecule-sec
      Half-Life =    17.343 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.76E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.59
      Log Koc:  1.861 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (expkow database)

 Volatilization from Water:
    Henry LC:  2.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.03  hours   (1.21 days)
    Half-Life from Model Lake :      400.2  hours   (16.67 days)

 Removal In Wastewater Treatment:
    Total removal:               2.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.07            276          1000       
   Water     51.4            900          1000       
   Soil      41.4            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 512 hr

SimBioSys LASSO

Descriptors: 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 9, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.64
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.47
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.37
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.19
Serine Proteases	Thrombin	1ba8	0.16
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.09
Serine Proteases	FXa, factor Xa	1f0r	0.05
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	NA, neuraminidase	1a4g	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Kinases	EGFr, epidermal growth factor receptor	1m17	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00