ChemSpider 2D Image | UNII:GX6FA6GRM7 | C13H22O3

UNII:GX6FA6GRM7

  • Molecular FormulaC13H22O3
  • Average mass226.312 Da
  • Monoisotopic mass226.156891 Da
  • ChemSpider ID9439645

More details:






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

1,4-Dioxaspiro[4.5]decan-2-one, 3,9-dimethyl-6-(1-methylethyl)- [ACD/Index Name]
6-Isopropyl-3,9-dimethyl-1,4-dioxaspiro[4.5]decan-2-on [German] [ACD/IUPAC Name]
6-Isopropyl-3,9-dimethyl-1,4-dioxaspiro[4.5]decan-2-one [ACD/IUPAC Name]
6-Isopropyl-3,9-diméthyl-1,4-dioxaspiro[4.5]décan-2-one [French] [ACD/IUPAC Name]
UNII:GX6FA6GRM7
3,9-DIMETHYL-6-(1-METHYLETHYL)-1,4-DIOXASPIRO(4.5)DECAN-2-ONE
3,9-DIMETHYL-6-(1-METHYLETHYL)-1,4-DIOXASPIRO[4.5]DECAN-2-ONE
831213-72-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 317.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 130.0±15.5 °C
Index of Refraction: 1.477
Molar Refractivity: 61.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.80
ACD/KOC (pH 5.5): 749.09
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.80
ACD/KOC (pH 7.4): 749.09
Polar Surface Area: 36 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 33.7±5.0 dyne/cm
Molar Volume: 218.1±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000214  (Modified Grain method)
    Subcooled liquid VP: 0.000546 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):  7.555
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.435E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -2.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2827
   Biowin2 (Non-Linear Model)     :   0.2179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4992
   Biowin6 (MITI Non-Linear Model):   0.2747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3094
 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):  0.0728 Pa (0.000546 mm Hg)
  Log Koa (Koawin est  ): 7.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-005 
       Octanol/air (Koa) model:  2.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.000231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4578 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.9
      Log Koc:  2.008 

 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 = 2.568 (BCF = 370.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.87  hours   (1.078 days)
    Half-Life from Model Lake :      408.3  hours   (17.01 days)

 Removal In Wastewater Treatment:
    Total removal:              42.87  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.37  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.445           10.1         1000       
   Water     14.5            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  5.98            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement