InChI=1/C17H20N6O4S/c1-13-17(23(24)25)14(2)22(19-13)12-20-7-9-21(10-8-20)28(26,27)16-6-4-3-5-15(16)11-18/h3-6H,7-10,12H2,1-2H3

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Search term: SVXZMHBEYBDSSA-UHFFFAOYAE
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Inherent Properties, Identifiers and References

ChemSpider ID:	4034165
Empirical Formula:	C₁₇H₂₀N₆O₄S
Molecular Weight:	404.4435
Nominal Mass:	404 Da
Average Mass:	404.4435 Da
Monoisotopic Mass:	404.126673 Da

Systematic Name:

2-[4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

SMILES:

N#Cc1ccccc1S(=O)(=O)N3CCN(Cn2nc(c([N+]([O-])=O)c2C)C)CC3

InChI:

InChI=1/C17H20N6O4S/c1-13-17(23(24)25)14(2)22(19-13)12-20-7-9-21(10-8-20)28(26,27)16-6-4-3-5-15(16)11-18/h3-6H,7-10,12H2,1-2H3

InChIKey:

SVXZMHBEYBDSSA-UHFFFAOYAE

Std. InChI:

InChI=1S/C17H20N6O4S/c1-13-17(23(24)25)14(2)22(19-13)12-20-7-9-21(10-8-20)28(26,27)16-6-4-3-5-15(16)11-18/h3-6H,7-10,12H2,1-2H3

Std. InChIKey:

SVXZMHBEYBDSSA-UHFFFAOYSA-N

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ACD/Labs Predicted Properties

ACD/LogP:	2.39	# of Rule of 5 Violations:	1
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:	10	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	136.43 Å²
Index of Refraction:	1.679	Molar Refractivity:	105.12 cm³
Molar Volume:	278.3 cm³	Polarizability:	41.67 10^-24cm³
Surface Tension:	63.9 dyne/cm	Density:	1.45 g/cm³
Flash Point:	321.4 °C	Enthalpy of Vaporization:	90.32 kJ/mol
Boiling Point:	607.9 °C at 760 mmHg	Vapour Pressure:	1.01E-14 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-012  (Modified Grain method)
    Subcooled liquid VP: 4.9E-010 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):  1183
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  375.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.222E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -14.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4610
   Biowin2 (Non-Linear Model)     :   0.1587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6489  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6656  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4477
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0322
 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):  6.53E-008 Pa (4.9E-010 mm Hg)
  Log Koa (Koawin est  ): 15.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.9 
       Octanol/air (Koa) model:  1.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.7679 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6750
      Log Koc:  3.829 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.019E+013  hours   (1.674E+012 days)
    Half-Life from Model Lake : 4.384E+014  hours   (1.827E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.19e-007       1.67         1000       
   Water     48.8            4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.65e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 3, 10, 0, 0, 0, 10, 4, 6, 3, 11, 3, 0, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Serine Proteases	Thrombin	1ba8	0.54
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.52
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00