ChemSpider 2D Image | 1723349 | C8H16O4

1723349

  • Molecular FormulaC8H16O4
  • Average mass176.210 Da
  • Monoisotopic mass176.104858 Da
  • ChemSpider ID4726520
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1,1,4,4-Tetramethoxy-2-buten [German] [ACD/IUPAC Name]
(2E)-1,1,4,4-Tetramethoxy-2-butene [ACD/IUPAC Name]
(2E)-1,1,4,4-Tétraméthoxy-2-butène [French] [ACD/IUPAC Name]
1723349
1OYO1&1U1YO1&O1 &&E or trans Form [WLN]
2-Butene, 1,1,4,4-tetramethoxy-, (2E)- [ACD/Index Name]
6068-62-8 [RN]
Fumaraldehyde bis(dimethyl acetal)
MFCD00075507
trans-1,1,4,4-Tetramethoxy-2-butene
More...

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

368202_ALDRICH [DBID]
47885_FLUKA [DBID]
ZINC04521512 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 76.1±0.0 °C
Index of Refraction: 1.424
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 66.04
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 66.04
Polar Surface Area: 37 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 180.4±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.797  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.145e+004
       log Kow used: -0.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+005 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  200000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.586E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -6.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7258
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1065
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9900
 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):  97.2 Pa (0.729 mm Hg)
  Log Koa (Koawin est  ): 6.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-008 
       Octanol/air (Koa) model:  3.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-006 
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  2.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9192 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.5192 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.736 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.574 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): 1.79E-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 = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.435E+004  hours   (2265 days)
    Half-Life from Model Lake :  5.93E+005  hours   (2.471E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           1.31         1000       
   Water     44.2            360          1000       
   Soil      55.6            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 406 hr




                    

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