ChemSpider 2D Image | S-Allyl O-ethyl carbonodithioate | C6H10OS2

S-Allyl O-ethyl carbonodithioate

  • Molecular FormulaC6H10OS2
  • Average mass162.273 Da
  • Monoisotopic mass162.017303 Da
  • ChemSpider ID204090

More details:

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

Carbonodithioate de S-allyle et de O-éthyle [French] [ACD/IUPAC Name]
Carbonodithioic acid, O-ethyl S-2-propen-1-yl ester [ACD/Index Name]
S-Allyl O-ethyl carbonodithioate [ACD/IUPAC Name]
S-Allyl-O-ethylcarbonodithioat [German] [ACD/IUPAC Name]
7124-50-7 [RN]
CARBONODITHIOIC ACID,O-ETHYL S-2-PROPEN-1-YL ESTER
o-ethyl s-prop-2-en-1-yl carbonodithioate

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

NSC33222 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 205.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 78.2±21.5 °C
Index of Refraction: 1.542
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 56.05
ACD/KOC (pH 5.5): 621.18
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.05
ACD/KOC (pH 7.4): 621.18
Polar Surface Area: 67 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 148.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0827  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1737
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3472
   Biowin6 (MITI Non-Linear Model):   0.2324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5879
 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):  10.4 Pa (0.0779 mm Hg)
  Log Koa (Koawin est  ): 5.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-007 
       Octanol/air (Koa) model:  4.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  3.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4586 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.096 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.546
      Log Koc:  0.550 

 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 = 0.729 (BCF = 5.359)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      73.71  hours   (3.071 days)
    Half-Life from Model Lake :      910.9  hours   (37.95 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.618           4.87         1000       
   Water     33.6            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 391 hr

Click to predict properties on the Chemicalize site


Advertisement