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ChemSpider 2D Image | 1,1-Diethoxy-3-(methylthio)propane | C8H18O2S

1,1-Diethoxy-3-(methylthio)propane

  • Molecular FormulaC8H18O2S
  • Average mass178.292 Da
  • Monoisotopic mass178.102753 Da
  • ChemSpider ID77130

More details:

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

1,1-Diethoxy-3-(methylthio)propane [ACD/IUPAC Name]
16630-61-8 [RN]
1739637 [Beilstein]
240-681-3 [EINECS]
2OYO2&2S1 [WLN]
methional diethyl acetal
Propane, 1,1-diethoxy-3-(methylthio)- [ACD/Index Name]
1,1-Diethoxy-3-(methylsulfanyl)propan [German] [ACD/IUPAC Name]
1,1-Diethoxy-3-(methylsulfanyl)propane [ACD/IUPAC Name]
1,1-Diéthoxy-3-(méthylsulfanyl)propane [French] [ACD/IUPAC Name]
More...

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

X22S1I598Y [DBID]
UNII:X22S1I598Y [DBID]
UNII-X22S1I598Y [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 230.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 93.2±24.6 °C
Index of Refraction: 1.451
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.68
ACD/KOC (pH 5.5): 249.62
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.68
ACD/KOC (pH 7.4): 249.62
Polar Surface Area: 44 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 187.7±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.194  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1686
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3666.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   6.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0321
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.2388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0210
 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):  23.9 Pa (0.179 mm Hg)
  Log Koa (Koawin est  ): 5.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  2.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  1.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2149 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.673 (BCF = 4.705)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      466.7  hours   (19.45 days)
    Half-Life from Model Lake :       5203  hours   (216.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.838           7.5          1000       
   Water     34.5            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0988          3.24e+003    0          
     Persistence Time: 402 hr

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