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tert-butyl bromide

ChemSpider ID: 10053
Molecular Formula: C₄H₉Br
Average mass: 137.018295 Da
Monoisotopic mass: 135.988754 Da
Systematic name

2-Bromo-2-methylpropane
SMILES and InChIs

SMILES:

BrC(C)(C)C Copied

Std. InChI:

InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3 Copied

Std. InChIKey:

RKSOPLXZQNSWAS-UHFFFAOYSA-N Copied
Cite this record
CSID:10053, http://www.chemspider.com/Chemical-Structure.10053.html (accessed 07:03, Jun 19, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

-20 °C SynQuest

-20 °C Alfa Aesar A13727

-20 °C SynQuest 1100-9-X3

Experimental Boiling Point:

74-76 °C Alfa Aesar A13727

71-73 °C SynQuest 1100-9-X3

Experimental Flash Point:

18 °C Alfa Aesar A13727

18 °C SynQuest 1100-9-X3

Experimental Gravity:

20 g/mL Merck Millipore 801966

Experimental Refraction Index:

1.4279 Alfa Aesar A13727

1.4278 SynQuest 1100-9-X3

Miscellaneous
- Safety:
  
  DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13727

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

ACD/LogP:	2.574	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.57	ACD/LogD (pH 7.4):	2.57
ACD/BCF (pH 5.5):	53.23	ACD/BCF (pH 7.4):	53.23
ACD/KOC (pH 5.5):	598.66	ACD/KOC (pH 7.4):	598.66
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.438	Molar Refractivity:	28.278 cm³
Molar Volume:	107.793 cm³	Polarizability:	11.21 10^-24cm³
Surface Tension:	23.9769992828369 dyne/cm	Density:	1.271 g/cm³
Flash Point:	18.333 °C	Enthalpy of Vaporization:	29.33 kJ/mol
Boiling Point:	73.249 °C at 760 mmHg	Vapour Pressure:	125.660003662109 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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  126  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -16.2 deg C
    BP  (exp database):  73.3 deg C
    VP  (exp database):  1.35E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  585.7
       log Kow used: 2.54 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (25 deg C)
        Exper. Ref:  YAWS,CL & YANG,HC (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1888 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  YAWS,CL & YANG,HC (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.07E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.879E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  0.221  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4522
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.1782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6222
 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):  1.8E+004 Pa (135 mm Hg)
  Log Koa (Koawin est  ): 2.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-010 
       Octanol/air (Koa) model:  5.12E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-009 
       Mackay model           :  1.33E-008 
       Octanol/air (Koa) model:  4.09E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4080 E-12 cm3/molecule-sec
      Half-Life =    26.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.986E-008  L/mol-sec
  Kb Half-Life at pH 8: 2.199E+005  years  
  Kb Half-Life at pH 7: 2.199E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.254 (BCF = 17.96)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0407 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.211  hours
    Half-Life from Model Lake :      111.4  hours   (4.64 days)

 Removal In Wastewater Treatment:
    Total removal:              94.08  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.18  percent
    Total to Air:               92.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47              629          1000       
   Water     47.7            900          1000       
   Soil      4.9             1.8e+003     1000       
   Sediment  0.421           8.1e+003     0          
     Persistence Time: 165 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	GR, glucocorticoid receptor	1m2z	0.92
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.68
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.64
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.41
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.06
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Serine Proteases	Thrombin	1ba8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00

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tert-butyl bromide

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tert-butyl bromide

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