InChI=1/C19H14S3/c1-3-7-13(8-4-1)17-15-11-12-16-18(14-9-5-2-6-10-14)21-22(20-17)19(15)16/h1-10H,11-12H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2810942
Empirical Formula:	C₁₉H₁₄S₃
Molecular Weight:	338.5095
Nominal Mass:	338 Da
Average Mass:	338.5095 Da
Monoisotopic Mass:	338.02576 Da

Systematic Name:

2,5-diphenyl-3,4-dihydro-1,6,6alambda~4~-trithiacyclopenta[cd]pentalene

SMILES:

s1c(c4c2c(c(ss12)c3ccccc3)CC4)c5ccccc5 Copy

InChI:

InChI=1/C19H14S3/c1-3-7-13(8-4-1)17-15-11-12-16-18(14-9-5-2-6-10-14)21-22(20-17)19(15)16/h1-10H,11-12H2 Copy

InChIKey:

YGEHZUJSKHNXNY-UHFFFAOYAU

Std. InChI:

InChI=1S/C19H14S3/c1-3-7-13(8-4-1)17-15-11-12-16-18(14-9-5-2-6-10-14)21-22(20-17)19(15)16/h1-10H,11-12H2 Copy

Std. InChIKey:

YGEHZUJSKHNXNY-UHFFFAOYSA-N

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Articles

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:		# of Rule of 5 Violations:
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:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	56.48 Å²
Index of Refraction:	1.796	Molar Refractivity:	100.91 cm³
Molar Volume:	236.7 cm³	Polarizability:	40 10^-24cm³
Surface Tension:	65.3 dyne/cm	Density:	1.43 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.003133
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.487E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -3.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8426
   Biowin2 (Non-Linear Model)     :   0.8582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1733
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0781
 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):  3.17E-005 Pa (2.38E-007 mm Hg)
  Log Koa (Koawin est  ): 10.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0945 
       Octanol/air (Koa) model:  0.0091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 450.1368 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.108 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.78E+006
      Log Koc:  6.250 

 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 = 4.189 (BCF = 1.544e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.79  hours   (2.491 days)
    Half-Life from Model Lake :      806.5  hours   (33.61 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00561         0.364        1000       
   Water     1.99            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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