2D

3D

Save

Zoom
- 0 of 1 defined stereocentres

Styrene dibromide

ChemSpider ID: 6878
Molecular Formula: C₈H₈Br₂
Average mass: 263.957092 Da
Monoisotopic mass: 261.899261 Da
Systematic name

(1,2-Dibromoethyl)benzene
SMILES and InChIs

SMILES:

BrCC(Br)c1ccccc1 Copied

Std. InChI:

InChI=1S/C8H8Br2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2 Copied

Std. InChIKey:

SHKKTLSDGJRCTR-UHFFFAOYSA-N Copied
Cite this record
CSID:6878, http://www.chemspider.com/Chemical-Structure.6878.html (accessed 09:16, Jun 20, 2013) Copied

Names and Identifiers

ChemSpider Searches

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

74 °C Tokyo Chemical Industry Ltd D1914

70-74 °C Alfa Aesar B24990

Experimental Boiling Point:

139-140 deg C / 15 mm (289.7179-291.0504 °C / 760 mmHg) Alfa Aesar B24990
Experimental Flash Point:

Predicted Physico-chemical Properties

Predicted Melting Point:

74 °C Tokyo Chemical Industry Ltd

74 °C Tokyo Chemical Industry Ltd D1914

Miscellaneous
- Safety:
  
  DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B24990

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

ACD/LogP:	3.235	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.24	ACD/LogD (pH 7.4):	3.24
ACD/BCF (pH 5.5):	169.41	ACD/BCF (pH 7.4):	169.41
ACD/KOC (pH 5.5):	1371.11	ACD/KOC (pH 7.4):	1371.11
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	0 Å²
Index of Refraction:	1.602	Molar Refractivity:	51.269 cm³
Molar Volume:	149.363 cm³	Polarizability:	20.324 10^-24cm³
Surface Tension:	44.9799995422363 dyne/cm	Density:	1.767 g/cm³
Flash Point:	116.458 °C	Enthalpy of Vaporization:	48.751 kJ/mol
Boiling Point:	269.823 °C at 760 mmHg	Vapour Pressure:	0.0120000001043081 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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00461  (Modified Grain method)
    MP  (exp database):  75 deg C
    BP  (exp database):  133 @ 19 mm Hg deg C
    VP  (exp database):  1.06E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0331 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.25
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -2.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6576
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2011
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3544
 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):  4.41 Pa (0.0331 mm Hg)
  Log Koa (Koawin est  ): 6.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-007 
       Octanol/air (Koa) model:  2.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-005 
       Mackay model           :  5.44E-005 
       Octanol/air (Koa) model:  2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3811 E-12 cm3/molecule-sec
      Half-Life =     4.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 2.107 (BCF = 127.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.72  hours
    Half-Life from Model Lake :      253.1  hours   (10.55 days)

 Removal In Wastewater Treatment:
    Total removal:              20.54  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    16.04  percent
    Total to Air:                4.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            108          1000       
   Water     13.6            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  1.37            8.1e+003     0          
     Persistence Time: 1.01e+003 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	ER, estrogen receptor; agonist	1l2i	1.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.99
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.83
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.08
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.06
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00

Want to comment
on this record?

Styrene dibromide

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Chemical Vendors

Data Sources

Patents

RSC Databases

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

Styrene dibromide

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?