InChI=1/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3

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Search term: XIMFCGSNSKXPBO-UHFFFAOYAV
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Inherent Properties, Identifiers and References

ChemSpider ID:	71371
Empirical Formula:	C₆H₁₁BrO₂
Molecular Weight:	195.0543
Nominal Mass:	194 Da
Average Mass:	195.0543 Da
Monoisotopic Mass:	193.994235 Da

Systematic Name:

ethyl 2-bromobutanoate

SMILES:

BrC(C(=O)OCC)CC

InChI:

InChI=1/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3

InChIKey:

XIMFCGSNSKXPBO-UHFFFAOYAV

Std. InChI:

InChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3

Std. InChIKey:

XIMFCGSNSKXPBO-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Melting Point: -4

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 176-178

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: 58(136F)

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: 1.324

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: 1.4470

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, irritates skin, eyes, lungs

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-Bromobutanoic acid ethyl ester

butanoic acid, 2-bromo-, ethyl ester

Butyric acid, 2-bromo-, ethyl ester

Butyric acid, 2-bromo-, ethyl ester (8CI)

Ethyl .alpha.-bromobutyrate

Ethyl 2-bromobutanoate

Ethyl alpha-bromobutyrate

208-574-6 [EINECS/ELINCS]

2-Bromobutyric acid ethyl ester

2-Bromo-butyric acid ethyl ester

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:	2.25	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.25	ACD/LogD (pH 7.4):	2.25
ACD/BCF (pH 5.5):	30.11	ACD/BCF (pH 7.4):	30.11
ACD/KOC (pH 5.5):	398.19	ACD/KOC (pH 7.4):	398.19
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.455	Molar Refractivity:	39.31 cm³
Molar Volume:	144.6 cm³	Polarizability:	15.58 10^-24cm³
Surface Tension:	32.4 dyne/cm	Density:	1.348 g/cm³
Flash Point:	69.5 °C	Enthalpy of Vaporization:	41.57 kJ/mol
Boiling Point:	179.4 °C at 760 mmHg	Vapour Pressure:	0.944 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  177 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  722.3
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2000.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.980E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -2.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7827
   Biowin2 (Non-Linear Model)     :   0.4688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9373  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6213
   Biowin6 (MITI Non-Linear Model):   0.3972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0940
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 4.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  1.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  1.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9053 E-12 cm3/molecule-sec
      Half-Life =     5.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.12
      Log Koc:  1.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.748E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.919  days   
  Kb Half-Life at pH 7:      29.193  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.930 (BCF = 8.504)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.71  hours
    Half-Life from Model Lake :      321.2  hours   (13.39 days)

 Removal In Wastewater Treatment:
    Total removal:               4.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                2.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.6             135          1000       
   Water     28.5            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 407 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 9, 0, 2, 0, 0, 2, 1, 0, 0, 3, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00