InChI=1/C20H14S2/c1-3-7-17-13-19(11-9-15(17)5-1)21-22-20-12-10-16-6-2-4-8-18(16)14-20/h1-14H

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Search term: SUPMWVVVBKKGEL-UHFFFAOYAX
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Inherent Properties, Identifiers and References

ChemSpider ID:	71997
Empirical Formula:	C₂₀H₁₄S₂
Molecular Weight:	318.4552
Nominal Mass:	318 Da
Average Mass:	318.4552 Da
Monoisotopic Mass:	318.05369 Da

Systematic Name:

2-(2-naphthyldisulfanyl)naphthalene

SMILES:

S(Sc2ccc1c(cccc1)c2)c4cc3ccccc3cc4

InChI:

InChI=1/C20H14S2/c1-3-7-17-13-19(11-9-15(17)5-1)21-22-20-12-10-16-6-2-4-8-18(16)14-20/h1-14H

InChIKey:

SUPMWVVVBKKGEL-UHFFFAOYAX

Std. InChI:

InChI=1S/C20H14S2/c1-3-7-17-13-19(11-9-15(17)5-1)21-22-20-12-10-16-6-2-4-8-18(16)14-20/h1-14H

Std. InChIKey:

SUPMWVVVBKKGEL-UHFFFAOYSA-N

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Supplemental Information

Links & References

Carril MA3nica. A highly advantageous metal-free approach to diaryl disulfides in water, Green Chemistry, 2007

[DOI: 10.1039/b614623f]

Names and Synonyms

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

2,2'-Disulfanediyldinaphthalene

2,2'-Dithiodinaphthalene

2-Naphthyl disulfide

Di-2-naphthyl disulfide

dinaphthalen-2-yl disulfide

disulfide, di-2-naphthalenyl

5586-15-2 [RN]

Di-.beta.-naphthyl disulfide

di2-naphthyl disulfide

Di-beta-naphthyl disulfide

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:	6.87	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.87	ACD/LogD (pH 7.4):	6.87
ACD/BCF (pH 5.5):	98233.48	ACD/BCF (pH 7.4):	98233.48
ACD/KOC (pH 5.5):	130328.2	ACD/KOC (pH 7.4):	130328.2
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	50.6 Å²
Index of Refraction:	1.775	Molar Refractivity:	102.6 cm³
Molar Volume:	245.5 cm³	Polarizability:	40.67 10^-24cm³
Surface Tension:	63 dyne/cm	Density:	1.29 g/cm³
Flash Point:	327.5 °C	Enthalpy of Vaporization:	73.23 kJ/mol
Boiling Point:	494 °C at 760 mmHg	Vapour Pressure:	2.03E-09 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-009  (Modified Grain method)
    MP  (exp database):  139.5 deg C
    Subcooled liquid VP: 9.3E-008 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):  0.001528
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00048673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -4.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5959
   Biowin2 (Non-Linear Model)     :   0.1804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1202
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0493
     BioHC Half-Life (days)     :  11.2016

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.24E-005 Pa (9.3E-008 mm Hg)
  Log Koa (Koawin est  ): 11.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  0.0594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 425.0000 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.120 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.568E+006
      Log Koc:  6.410 

 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 = 4.427 (BCF = 2.674e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2263  hours   (94.3 days)
    Half-Life from Model Lake : 2.484E+004  hours   (1035 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.00964         0.604        1000       
   Water     2.43            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14, 0, 0, 20, 0, 0, 0, 0, 0, 4, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.83
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.76
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.73
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.71
Other Enzymes	HIVPR, HIV protease	1hpx	0.11
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.08
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.07
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.05
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	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
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
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
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	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
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00