InChI=1/C16H11ClN2OS/c17-13-4-1-3-11(7-13)14(12(9-18)10-19)8-15(20)16-5-2-6-21-16/h1-7,12,14H,8H2

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Search term: VXSVYNHOEUJBSH-UHFFFAOYAR
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Inherent Properties, Identifiers and References

ChemSpider ID:	2820947
Empirical Formula:	C₁₆H₁₁ClN₂OS
Molecular Weight:	314.7893
Nominal Mass:	314 Da
Average Mass:	314.7893 Da
Monoisotopic Mass:	314.028061 Da

Systematic Name:

2-[1-(3-chlorophenyl)-3-oxo-3-(2-thienyl)propyl]propanedinitrile

SMILES:

O=C(c1sccc1)CC(c2cccc(Cl)c2)C(C#N)C#N

InChI:

InChI=1/C16H11ClN2OS/c17-13-4-1-3-11(7-13)14(12(9-18)10-19)8-15(20)16-5-2-6-21-16/h1-7,12,14H,8H2

InChIKey:

VXSVYNHOEUJBSH-UHFFFAOYAR

Std. InChI:

Std. InChIKey:

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ACD/Labs Predicted Properties

ACD/LogP:	3.85	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.85	ACD/LogD (pH 7.4):	3.85
ACD/BCF (pH 5.5):	493.97	ACD/BCF (pH 7.4):	493.97
ACD/KOC (pH 5.5):	2949.52	ACD/KOC (pH 7.4):	2949.52
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	92.89 Å²
Index of Refraction:	1.611	Molar Refractivity:	82.36 cm³
Molar Volume:	237 cm³	Polarizability:	32.65 10^-24cm³
Surface Tension:	58.4 dyne/cm	Density:	1.328 g/cm³
Flash Point:	299.6 °C	Enthalpy of Vaporization:	85.72 kJ/mol
Boiling Point:	571.7 °C at 760 mmHg	Vapour Pressure:	4.42E-13 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-007 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):  1.012
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -11.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0908
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0348  (months      )
   Biowin4 (Primary Survey Model) :   3.0071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0894
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8473
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 15.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  1.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1956 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.125E+004
      Log Koc:  4.051 

 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 = 1.825 (BCF = 66.85)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+010  hours   (4.476E+008 days)
    Half-Life from Model Lake : 1.172E+011  hours   (4.883E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       3.01e-006       11.6         1000       
   Water     7.94            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.78            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 4, 7, 0, 5, 11, 0, 1, 1, 0, 3, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	0.97
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.18
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.16
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.11
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.07
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	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
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	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
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	COX-1, cyclooxygenase-1	1p4g	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00