2D

3D

Save

Zoom

Cyclopentadienecarbonitrile

ChemSpider ID: 124707
Molecular Formula: C₆H₅N
Average mass: 91.110603 Da
Monoisotopic mass: 91.042198 Da
Systematic name

1,3-Cyclopentadiene-1-carbonitrile
SMILES and InChIs

SMILES:

N#C\C1=C\C=C/C1 Copied

Std. InChI:

InChI=1S/C6H5N/c7-5-6-3-1-2-4-6/h1-3H,4H2 Copied

Std. InChIKey:

KTPNQKDTYCBNCC-UHFFFAOYSA-N Copied
Cite this record
CSID:124707, http://www.chemspider.com/Chemical-Structure.124707.html (accessed 23:46, May 21, 2013) Copied

Names and Identifiers

ChemSpider Searches

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

ACD/LogP:	0.839	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.84	ACD/LogD (pH 7.4):	0.84
ACD/BCF (pH 5.5):	2.56	ACD/BCF (pH 7.4):	2.56
ACD/KOC (pH 5.5):	68.13	ACD/KOC (pH 7.4):	68.13
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	23.79 Å²
Index of Refraction:	1.525	Molar Refractivity:	27.313 cm³
Molar Volume:	89.147 cm³	Polarizability:	10.828 10^-24cm³
Surface Tension:	38.1360015869141 dyne/cm	Density:	1.022 g/cm³
Flash Point:	66.495 °C	Enthalpy of Vaporization:	42.337 kJ/mol
Boiling Point:	187.157 °C at 760 mmHg	Vapour Pressure:	0.638999998569489 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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4888
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16823 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.134E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -2.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0112
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9154  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5510
   Biowin6 (MITI Non-Linear Model):   0.6110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4955
 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):  105 Pa (0.791 mm Hg)
  Log Koa (Koawin est  ): 3.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-008 
       Octanol/air (Koa) model:  9.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-006 
       Mackay model           :  2.28E-006 
       Octanol/air (Koa) model:  7.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9978 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.141 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   Fraction sorbed to airborne particulates (phi): 1.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.21
      Log Koc:  1.726 

 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 = 0.326 (BCF = 2.119)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000142 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.91  hours
    Half-Life from Model Lake :      133.6  hours   (5.566 days)

 Removal In Wastewater Treatment:
    Total removal:               8.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                6.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.83            5.47         1000       
   Water     44.4            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0976          3.24e+003    0          
     Persistence Time: 232 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	PR, progesterone receptor	1sr7	0.84
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.69
Other Enzymes	ALR2, aldose reductase	1ah3	0.55
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.52
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.08
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.03
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

Want to comment
on this record?

Cyclopentadienecarbonitrile

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?

Cyclopentadienecarbonitrile

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?