ChemSpider 2D Image | 3,9-Bis(2,4,6-trimethyl-3-cyclohexen-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane | C25H40O4

3,9-Bis(2,4,6-trimethyl-3-cyclohexen-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

  • Molecular FormulaC25H40O4
  • Average mass404.583 Da
  • Monoisotopic mass404.292664 Da
  • ChemSpider ID2369029

More details:

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

2,4,8,10-Tetraoxaspiro[5.5]undecane, 3,9-bis(2,4,6-trimethyl-3-cyclohexen-1-yl)- [ACD/Index Name]
3,9-Bis(2,4,6-trimethyl-3-cyclohexen-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan [German] [ACD/IUPAC Name]
3,9-Bis(2,4,6-trimethyl-3-cyclohexen-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane [ACD/IUPAC Name]
3,9-Bis(2,4,6-triméthyl-3-cyclohexén-1-yl)-2,4,8,10-tétraoxaspiro[5.5]undécane [French] [ACD/IUPAC Name]
3,9-Bis-(2,4,6-trimethyl-cyclohex-3-enyl)-2,4,8,10-tetraoxa-spiro[5.5]undecane

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

BAS 00672237 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 488.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 97.5±35.6 °C
Index of Refraction: 1.523
Molar Refractivity: 115.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42644.29
ACD/KOC (pH 5.5): 71719.47
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42644.29
ACD/KOC (pH 7.4): 71719.47
Polar Surface Area: 37 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 379.3±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-006 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):  0.002321
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.611E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -5.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0184
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0583  (months      )
   Biowin4 (Primary Survey Model) :   3.0716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1853
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5561
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.3996 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  779.4
      Log Koc:  2.892 

 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 = 4.627 (BCF = 4.239e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+004  hours   (601.4 days)
    Half-Life from Model Lake : 1.576E+005  hours   (6568 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00254         0.246        1000       
   Water     1.53            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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