InChI=1/C21H18N4O3/c1-3-28-21(27)15-12-16-19(25(17(15)22)14-9-5-4-6-10-14)23-18-13(2)8-7-11-24(18)20(16)26/h4-12,22H,3H2,1-2H3/b22-17+

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Search term: OLLFGBUARFGQMP-OQKWZONEBD
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Inherent Properties, Identifiers and References

ChemSpider ID:	3705580
Empirical Formula:	C₂₁H₁₈N₄O₃
Molecular Weight:	374.3926
Nominal Mass:	374 Da
Average Mass:	374.3926 Da
Monoisotopic Mass:	374.13789 Da

Systematic Name:

SMILES:

O=C(OCC)C=2C(=[N@H])N(C=1\N=C\3/N(C(=O)C=1C=2)\C=C/C=C/3C)c4ccccc4

InChI:

InChI=1/C21H18N4O3/c1-3-28-21(27)15-12-16-19(25(17(15)22)14-9-5-4-6-10-14)23-18-13(2)8-7-11-24(18)20(16)26/h4-12,22H,3H2,1-2H3/b22-17+

InChIKey:

OLLFGBUARFGQMP-OQKWZONEBD

Std. InChI:

InChI=1S/C21H18N4O3/c1-3-28-21(27)15-12-16-19(25(17(15)22)14-9-5-4-6-10-14)23-18-13(2)8-7-11-24(18)20(16)26/h4-12,22H,3H2,1-2H3/b22-17+

Std. InChIKey:

OLLFGBUARFGQMP-OQKWZONESA-N

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ACD/Labs Predicted Properties

ACD/LogP:	1.33	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.42	ACD/LogD (pH 7.4):	1.29
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	5.53
ACD/KOC (pH 5.5):	15.52	ACD/KOC (pH 7.4):	115.3
#H bond acceptors:	7	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	74.57 Å²
Index of Refraction:	1.674	Molar Refractivity:	104.73 cm³
Molar Volume:	278.8 cm³	Polarizability:	41.52 10^-24cm³
Surface Tension:	54.2 dyne/cm	Density:	1.34 g/cm³
Flash Point:	261.6 °C	Enthalpy of Vaporization:	77.94 kJ/mol
Boiling Point:	508.9 °C at 760 mmHg	Vapour Pressure:	1.78E-10 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  153
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.341E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0817
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1847
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2462
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.7827 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.633E+004
      Log Koc:  4.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  4.84E+010  hours   (2.017E+009 days)
    Half-Life from Model Lake :  5.28E+011  hours   (2.2E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000325        1.26         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 0, 0, 0, 6, 1, 0, 0, 0, 6, 9, 2, 0, 20, 4, 1, 0, 0, 0, 0, 0

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