ChemSpider 2D Image | 2-(Diethoxymethyl)thiophene | C9H14O2S

2-(Diethoxymethyl)thiophene

  • Molecular FormulaC9H14O2S
  • Average mass186.271 Da
  • Monoisotopic mass186.071457 Da
  • ChemSpider ID10557021

More details:

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

13959-97-2 [RN]
2-(Diethoxymethyl)thiophen [German] [ACD/IUPAC Name]
2-(Diethoxymethyl)thiophene [ACD/IUPAC Name]
2-(Diéthoxyméthyl)thiophène [French] [ACD/IUPAC Name]
MFCD11109382 [MDL number]
Thiophene, 2-(diethoxymethyl)- [ACD/Index Name]
2-diethoxy methyl thiophene
2-diethoxymethylthiophene
2-thiophenecarboxaldehyde diethyl acetal
diethoxy-2-thienylmethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 219.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.7±3.0 kJ/mol
    Flash Point: 86.5±23.2 °C
    Index of Refraction: 1.502
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.40
    ACD/KOC (pH 5.5): 456.09
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.40
    ACD/KOC (pH 7.4): 456.09
    Polar Surface Area: 47 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 174.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0215  (Modified Grain method)
    Subcooled liquid VP: 0.0309 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):  624.6
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1803.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.437E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -3.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0359
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7702  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2755
   Biowin6 (MITI Non-Linear Model):   0.1758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0388
 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):  4.12 Pa (0.0309 mm Hg)
  Log Koa (Koawin est  ): 6.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-007 
       Octanol/air (Koa) model:  2.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.63E-005 
       Mackay model           :  5.82E-005 
       Octanol/air (Koa) model:  2.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0568 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.66
      Log Koc:  1.222 

 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 = 1.026 (BCF = 10.62)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      205.8  hours   (8.573 days)
    Half-Life from Model Lake :       2359  hours   (98.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.651           6.1          1000       
   Water     29.3            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 428 hr

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