InChI=1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

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Inherent Properties, Identifiers and References

ChemSpider ID:	312357
Empirical Formula:	C₁₀H₈N₂
Molecular Weight:	156.1839
Nominal Mass:	156 Da
Average Mass:	156.1839 Da
Monoisotopic Mass:	156.068748 Da

Systematic Name:

2-(1H-indol-3-yl)acetonitrile

SMILES:

N#CCc2c1ccccc1nc2

InChI:

InChI=1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

InChIKey:

DMCPFOBLJMLSNX-UHFFFAOYAK

Std. InChI:

InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

Std. InChIKey:

DMCPFOBLJMLSNX-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 35-37

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: 158-160/0.1mm

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: 206(402F)

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

miscellaneous

Safety: HARMFUL

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

3-dodecenoyl CoA

(indol-3-yl)acetonitrile

(Indole-3-yl)acetonitrile

1H-Indol-3-ylacetonitril

1H-indole-3-acetonitrile

3-indolyl-Acetonitrile

indole-3-acetonitrile

Indole-3-acetonitrile (8CI)

1H-indol-3-ylacetonitrile (ACD/Name 4.0)

beta-indoleacetonitrile

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 1.37 XLogP: 1.60	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	28.72 Å²
Index of Refraction:	1.672	Molar Refractivity:	47.99 cm³
Molar Volume:	128 cm³	Polarizability:	19.02 10^-24cm³
Surface Tension:	59.4 dyne/cm	Density:	1.219 g/cm³
Flash Point:	127.6 °C	Enthalpy of Vaporization:	62.15 kJ/mol
Boiling Point:	374.1 °C at 760 mmHg	Vapour Pressure:	8.55E-06 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000197  (Modified Grain method)
    MP  (exp database):  35-37 deg C
    BP  (exp database):  157-160 @ 0.2 mm Hg deg C
    Subcooled liquid VP: 0.000242 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1587
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  869.99 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-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.551E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -7.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9802
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3045
   Biowin6 (MITI Non-Linear Model):   0.2187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3516
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 9.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  0.000617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4984 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1113
      Log Koc:  3.046 

 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 = 0.551 (BCF = 3.553)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+006  hours   (7.509E+004 days)
    Half-Life from Model Lake : 1.966E+007  hours   (8.192E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.008           1.72         1000       
   Water     27.9            360          1000       
   Soil      72              720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 648 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 1, 0, 0, 1, 0, 0, 0, 0, 2, 4, 0, 2, 9, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.84
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Other Enzymes	ALR2, aldose reductase	1ah3	0.54
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.08
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.07
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.05
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.01
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Serine Proteases	Trypsin	1bju	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00