ChemSpider 2D Image | 7-methylbenzopentathiepin | C7H6S5

7-methylbenzopentathiepin

  • Molecular FormulaC7H6S5
  • Average mass250.447 Da
  • Monoisotopic mass249.907303 Da
  • ChemSpider ID353910

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,3,4,5-Benzopentathiepin, 7-methyl- [ACD/Index Name]
7-Methyl-1,2,3,4,5-benzopentathiepin [German] [ACD/IUPAC Name]
7-Methyl-1,2,3,4,5-benzopentathiepine [ACD/IUPAC Name]
7-Méthyl-1,2,3,4,5-benzopentathiépine [French] [ACD/IUPAC Name]
7-methylbenzopentathiepin
109988-33-2 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_038709 [DBID]
NSC709943 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 448.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 250.0±23.8 °C
Index of Refraction: 1.778
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1259.29
ACD/KOC (pH 5.5): 5763.25
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1259.29
ACD/KOC (pH 7.4): 5763.25
Polar Surface Area: 127 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 72.2±3.0 dyne/cm
Molar Volume: 167.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-006  (Modified Grain method)
    Subcooled liquid VP: 5.63E-005 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):  54.04
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -1.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6830
   Biowin2 (Non-Linear Model)     :   0.5074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0332
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6228
     BioHC Half-Life (days)     : 419.5707

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00751 Pa (5.63E-005 mm Hg)
  Log Koa (Koawin est  ): 4.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0004 
       Octanol/air (Koa) model:  8.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0142 
       Mackay model           :  0.031 
       Octanol/air (Koa) model:  6.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 695.2909 E-12 cm3/molecule-sec
      Half-Life =     0.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.076 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5489
      Log Koc:  3.739 

 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 = 1.679 (BCF = 47.79)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000893 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.652  hours
    Half-Life from Model Lake :      161.6  hours   (6.734 days)

 Removal In Wastewater Treatment:
    Total removal:              31.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:               25.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0609          0.369        1000       
   Water     16.1            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.45            8.1e+003     0          
     Persistence Time: 569 hr

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