ChemSpider 2D Image | 1,1-Diethoxy-2-butene | C8H16O2

1,1-Diethoxy-2-butene

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID90148

More details:






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

1,1-Diethoxy-2-buten [German] [ACD/IUPAC Name]
1,1-Diethoxy-2-butene [ACD/IUPAC Name]
1,1-Diéthoxy-2-butène [French] [ACD/IUPAC Name]
1,1-diethoxybut-2-ene
234-224-7 [EINECS]
2-Butene, 1,1-diethoxy- [ACD/Index Name]
"1,1-DIETHOXYBUT-2-ENE"
"1,1-DIETHOXY-BUT-2-ENE"
10602-34-3 [RN]
2-Butenal diethyl acetal

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

AI3-28415 [DBID]
NSC219876 [DBID]
NSC506646 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 147.5±0.0 °C at 760 mmHg
Vapour Pressure: 5.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 38.9±17.5 °C
Index of Refraction: 1.423
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.58
ACD/KOC (pH 5.5): 175.45
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.58
ACD/KOC (pH 7.4): 175.45
Polar Surface Area: 18 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 167.3±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  147.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1663
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8246.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.538E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -2.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0158
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3478
   Biowin6 (MITI Non-Linear Model):   0.2734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1781
 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):  703 Pa (5.27 mm Hg)
  Log Koa (Koawin est  ): 4.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-009 
       Octanol/air (Koa) model:  3.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-007 
       Mackay model           :  3.42E-007 
       Octanol/air (Koa) model:  2.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9832 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.5832 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.536 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.48E-007 (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 = 0.819 (BCF = 6.584)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.068  hours
    Half-Life from Model Lake :        156  hours   (6.499 days)

 Removal In Wastewater Treatment:
    Total removal:              10.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                8.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.367           1.3          1000       
   Water     33.5            360          1000       
   Soil      66              720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 277 hr




                    

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