ChemSpider 2D Image | 5'-(1,4-Dioxaspiro[4.5]dec-2-yl)-6'-(heptyloxy)tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole] | C25H42O6

5'-(1,4-Dioxaspiro[4.5]dec-2-yl)-6'-(heptyloxy)tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID3163238

More details:






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

5'-(1,4-Dioxaspiro[4.5]dec-2-yl)-6'-(heptyloxy)tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 207.9±30.0 °C
Index of Refraction: 1.525
Molar Refractivity: 118.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 144163.22
ACD/KOC (pH 5.5): 171508.39
ACD/LogD (pH 7.4): 7.09
ACD/BCF (pH 7.4): 144163.22
ACD/KOC (pH 7.4): 171508.39
Polar Surface Area: 55 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 384.7±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-009  (Modified Grain method)
    Subcooled liquid VP: 2.95E-007 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):  0.002494
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.164E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -10.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8049
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0520  (months      )
   Biowin4 (Primary Survey Model) :   3.1187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1275
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7401
 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):  3.93E-005 Pa (2.95E-007 mm Hg)
  Log Koa (Koawin est  ): 17.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  1.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9163 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.61
      Log Koc:  1.134 

 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 = 4.573 (BCF = 3.739e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+009  hours   (1.562E+008 days)
    Half-Life from Model Lake : 4.091E+010  hours   (1.704E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       3.7e-006        2.82         1000       
   Water     1.35            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 6.06e+003 hr




                    

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