ChemSpider 2D Image | (6Z)-6,7-Dimethyl-5,8-dihydro-1,2,3,4-tetrathiocine | C6H10S4

(6Z)-6,7-Dimethyl-5,8-dihydro-1,2,3,4-tetrathiocine

  • Molecular FormulaC6H10S4
  • Average mass210.404 Da
  • Monoisotopic mass209.966537 Da
  • ChemSpider ID8438030

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z)-6,7-Dimethyl-5,8-dihydro-1,2,3,4-tetrathiocin [German] [ACD/IUPAC Name]
(6Z)-6,7-Dimethyl-5,8-dihydro-1,2,3,4-tetrathiocine [ACD/IUPAC Name]
(6Z)-6,7-Diméthyl-5,8-dihydro-1,2,3,4-tétrathiocine [French] [ACD/IUPAC Name]
1,2,3,4-Tetrathiocin, 5,8-dihydro-6,7-dimethyl-, (6Z)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 324.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 157.8±25.8 °C
Index of Refraction: 1.629
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 265.71
ACD/KOC (pH 5.5): 1892.33
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 265.71
ACD/KOC (pH 7.4): 1892.33
Polar Surface Area: 101 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 169.1±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000235  (Modified Grain method)
    Subcooled liquid VP: 0.00142 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):  31.16
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -0.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1265
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4369
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5135
     BioHC Half-Life (days)     :  32.6241

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.189 Pa (0.00142 mm Hg)
  Log Koa (Koawin est  ): 4.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  5.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000572 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  4.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 574.8424 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.397 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1507
      Log Koc:  3.178 

 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 = 2.089 (BCF = 122.9)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00485 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.655  hours
    Half-Life from Model Lake :      139.7  hours   (5.82 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    11.29  percent
    Total to Air:               57.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0328          0.151        1000       
   Water     17.1            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 472 hr

Click to predict properties on the Chemicalize site


Advertisement