ChemSpider 2D Image | 3-((2,2-Diethoxyethyl)thio)propene | C9H18O2S

3-((2,2-Diethoxyethyl)thio)propene

  • Molecular FormulaC9H18O2S
  • Average mass190.303 Da
  • Monoisotopic mass190.102753 Da
  • ChemSpider ID2287131

More details:






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

1-Propene, 3-[(2,2-diethoxyethyl)thio]- [ACD/Index Name]
284-236-1 [EINECS]
3-((2,2-Diethoxyethyl)thio)propene
3-[(2,2-Diethoxyethyl)sulfanyl]-1-propen [German] [ACD/IUPAC Name]
3-[(2,2-Diethoxyethyl)sulfanyl]-1-propene [ACD/IUPAC Name]
3-[(2,2-Diéthoxyéthyl)sulfanyl]-1-propène [French] [ACD/IUPAC Name]
3-[(2,2-Diethoxyethyl)sulfanyl]prop-1-ene
3-[(2,2-Diethoxyethyl)thio]-1-propene
3-[(2,2-Diethoxyethyl)thio]prop-1-ene
84824-84-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 241.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 99.9±25.9 °C
Index of Refraction: 1.463
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.57
ACD/KOC (pH 5.5): 747.39
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.57
ACD/KOC (pH 7.4): 747.39
Polar Surface Area: 44 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 199.3±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0787  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  732.5
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.690E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -4.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0378
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3153
   Biowin6 (MITI Non-Linear Model):   0.1916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1200
 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):  9.89 Pa (0.0742 mm Hg)
  Log Koa (Koawin est  ): 6.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-007 
       Octanol/air (Koa) model:  4.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  3.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3263 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.965 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.76E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.97
      Log Koc:  1.203 

 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 = 0.946 (BCF = 8.825)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        488  hours   (20.33 days)
    Half-Life from Model Lake :       5439  hours   (226.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.373           3.35         1000       
   Water     30.4            360          1000       
   Soil      69.1            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 424 hr




                    

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