InChI=1/C20H24N2OS/c23-16-12-10-15(11-13-16)22-18-9-5-4-8-17(18)20(24)21-19(22)14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2

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Search term: RJRONKGTOAONAN-UHFFFAOYAO
Found by InChIKey (full match)

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Inherent Properties, Identifiers and References

ChemSpider ID:	1758503
Empirical Formula:	C₂₀H₂₄N₂OS
Molecular Weight:	340.4824
Nominal Mass:	340 Da
Average Mass:	340.4824 Da
Monoisotopic Mass:	340.160933 Da

Systematic Name:

1-(4-hydroxycyclohexyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

SMILES:

S=C/1/N=C(\N(\C2=C\1CCCC2)C3CCC(O)CC3)c4ccccc4

InChI:

InChI=1/C20H24N2OS/c23-16-12-10-15(11-13-16)22-18-9-5-4-8-17(18)20(24)21-19(22)14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2

InChIKey:

RJRONKGTOAONAN-UHFFFAOYAO

Std. InChI:

InChI=1S/C20H24N2OS/c23-16-12-10-15(11-13-16)22-18-9-5-4-8-17(18)20(24)21-19(22)14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2

Std. InChIKey:

RJRONKGTOAONAN-UHFFFAOYSA-N

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Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	3.32	# 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:	3	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	56.92 Å²
Index of Refraction:	1.686	Molar Refractivity:	99.71 cm³
Molar Volume:	261.9 cm³	Polarizability:	39.52 10^-24cm³
Surface Tension:	49.7 dyne/cm	Density:	1.29 g/cm³
Flash Point:	263.8 °C	Enthalpy of Vaporization:	82.53 kJ/mol
Boiling Point:	512.6 °C at 760 mmHg	Vapour Pressure:	2.47E-11 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-013  (Modified Grain method)
    Subcooled liquid VP: 8.45E-011 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):  0.417
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.950E-013 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)         :   0.8723
   Biowin2 (Non-Linear Model)     :   0.7485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0841
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1713
 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):  1.13E-008 Pa (8.45E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  266 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.7800 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1494
      Log Koc:  3.174 

 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 = 3.113 (BCF = 1298)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.359E+009  hours   (5.662E+007 days)
    Half-Life from Model Lake : 1.482E+010  hours   (6.177E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0226          1.01         1000       
   Water     10.9            900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 2, 17, 5, 1, 2, 6, 0, 1, 3, 3, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.89
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.40
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.40
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.29
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	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
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	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
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	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
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	TK, thymidine kinase	1kim	0.00