ChemSpider 2D Image | MFCD00191891 | C14H24O4

MFCD00191891

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID3102347

More details:






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

1,4-Cyclohexadiene, 1-(1,1-dimethylethyl)-3,3,6,6-tetramethoxy- [ACD/Index Name]
3,3,6,6-Tetramethoxy-1-(2-methyl-2-propanyl)-1,4-cyclohexadien [German] [ACD/IUPAC Name]
3,3,6,6-Tetramethoxy-1-(2-methyl-2-propanyl)-1,4-cyclohexadiene [ACD/IUPAC Name]
3,3,6,6-Tétraméthoxy-1-(2-méthyl-2-propanyl)-1,4-cyclohexadiène [French] [ACD/IUPAC Name]
MFCD00191891
1-(tert-butyl)-3,3,6,6-tetramethoxycyclohexa-1,4-diene
134962-83-7 [RN]
1-TERT-BUTYL-3,3,6,6-TETRAMETHOXY-1,4-CYCLOHEXADIENE
1-TERT-BUTYL-3,3,6,6-TETRAMETHOXY-1,4-CYCLOHEXADIENE, TECH.
1-tert-butyl-3,3,6,6-tetramethoxycyclohexa-1,4-diene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 304.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 84.4±34.7 °C
Index of Refraction: 1.475
Molar Refractivity: 71.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.30
ACD/KOC (pH 5.5): 289.61
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.30
ACD/KOC (pH 7.4): 289.61
Polar Surface Area: 37 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 253.5±5.0 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0025  (Modified Grain method)
    Subcooled liquid VP: 0.00804 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):  12.71
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  753.96 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 :   3.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.635E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -5.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3157
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9616  (months      )
   Biowin4 (Primary Survey Model) :   2.9786  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1797
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9732
 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):  1.07 Pa (0.00804 mm Hg)
  Log Koa (Koawin est  ): 9.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-006 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000101 
       Mackay model           :  0.000224 
       Octanol/air (Koa) model:  0.0766 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1202 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000162 (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 = 2.216 (BCF = 164.6)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+004  hours   (1094 days)
    Half-Life from Model Lake : 2.866E+005  hours   (1.194E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.48  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0378          1.71         1000       
   Water     12.7            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 1.81e+003 hr




                    

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