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ChemSpider 2D Image | Ethyl 1,4-dithiepane-6-carboxylate | C8H14O2S2

Ethyl 1,4-dithiepane-6-carboxylate

  • Molecular FormulaC8H14O2S2
  • Average mass206.326 Da
  • Monoisotopic mass206.043518 Da
  • ChemSpider ID331556

More details:






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

1,4-Dithiépane-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1,4-Dithiepane-6-carboxylic acid, ethyl ester [ACD/Index Name]
Ethyl 1,4-dithiepane-6-carboxylate [ACD/IUPAC Name]
Ethyl-1,4-dithiepan-6-carboxylat [German] [ACD/IUPAC Name]

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

AIDS139953 [DBID]
AIDS-139953 [DBID]
NCI60_017613 [DBID]
NSC650624 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 307.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 143.4±15.9 °C
Index of Refraction: 1.532
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.44
ACD/KOC (pH 5.5): 342.99
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.44
ACD/KOC (pH 7.4): 342.99
Polar Surface Area: 77 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 177.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00191  (Modified Grain method)
    Subcooled liquid VP: 0.00506 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):  1103
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1701.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-008  atm-m3/mole
   Group Method:   6.74E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.701E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5833
   Biowin6 (MITI Non-Linear Model):   0.5698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5138
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.675 Pa (0.00506 mm Hg)
  Log Koa (Koawin est  ): 7.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-006 
       Octanol/air (Koa) model:  1.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.00158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8147 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.7
      Log Koc:  2.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.712 (BCF = 5.152)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.248E+006  hours   (5.199E+004 days)
    Half-Life from Model Lake : 1.361E+007  hours   (5.672E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0131          6.14         1000       
   Water     25              360          1000       
   Soil      74.9            720          1000       
   Sediment  0.0746          3.24e+003    0          
     Persistence Time: 681 hr




                    

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