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Dibromoacetonitrile

ChemSpider ID: 17583
Molecular Formula: C₂HBr₂N
Average mass: 198.843994 Da
Monoisotopic mass: 196.847565 Da
Systematic name

Dibromoacetonitrile
SMILES and InChIs

SMILES:

BrC(Br)C#N Copied

Std. InChI:

InChI=1S/C2HBr2N/c3-2(4)1-5/h2H Copied

Std. InChIKey:

NDSBDLSWTGLNQA-UHFFFAOYSA-N Copied
Cite this record
CSID:17583, http://www.chemspider.com/Chemical-Structure.17583.html (accessed 22:27, May 26, 2012) Copied

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Data supplied by datasources and users.

experimental physchem properties
- Boiling Point:
  
  67-69?/24mm deg C / mmHgAlfa Aesar
- 67-69?/24mm deg C / mmHgAlfa Aesar
- 67-69/24mm Alfa Aesar
- Flash Point:
  
  Liquid deg CAlfa Aesar
- Liquid deg CAlfa Aesar
- 56(133F) Alfa Aesar
- Specific Gravity:
  
  2.296 Alfa Aesar
- 2.296 Alfa Aesar
- 2.296 Alfa Aesar
- Refraction Index:
  
  1.5390 Alfa Aesar
miscellaneous
- Appearance:
  
  Dibromoacetonitrile, 95% Alfa Aesar
- Dibromoacetonitrile, 95% Alfa Aesar
- Safety:
  
  DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar
- DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar
- DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar

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

ACD/LogP:	1.565	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.57	ACD/LogD (pH 7.4):	1.57
ACD/BCF (pH 5.5):	9.11	ACD/BCF (pH 7.4):	9.11
ACD/KOC (pH 5.5):	169.22	ACD/KOC (pH 7.4):	169.22
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	23.79 Å²
Index of Refraction:	1.566	Molar Refractivity:	26.651 cm³
Molar Volume:	81.672 cm³	Polarizability:	10.565 10^-24cm³
Surface Tension:	54.2750015258789 dyne/cm	Density:	2.435 g/cm³
Flash Point:	31.898 °C	Enthalpy of Vaporization:	39.962 kJ/mol
Boiling Point:	163.075 °C at 760 mmHg	Vapour Pressure:	2.1010000705719 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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.301  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  67-69 @ 24 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9600
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.203E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -4.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8675
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3351
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3884
 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):  36.8 Pa (0.276 mm Hg)
  Log Koa (Koawin est  ): 5.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-008 
       Octanol/air (Koa) model:  4.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-006 
       Mackay model           :  6.52E-006 
       Octanol/air (Koa) model:  3.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0289 E-12 cm3/molecule-sec
      Half-Life =   370.126 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.83
      Log Koc:  1.108 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2035  hours   (84.79 days)
    Half-Life from Model Lake : 2.232E+004  hours   (929.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.03            8.88e+003    1000       
   Water     48              900          1000       
   Soil      48.8            1.8e+003     1000       
   Sediment  0.0949          8.1e+003     0          
     Persistence Time: 744 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
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.92
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.81
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.66
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.64
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.52
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.45
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.22
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.12
Serine Proteases	FXa, factor Xa	1f0r	0.10
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.10
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.07
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.06
Other Enzymes	ALR2, aldose reductase	1ah3	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
Kinases	SRC, tyrosine kinase SRC	2src	0.03
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00

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Dibromoacetonitrile

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