ChemSpider 2D Image | 3-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)-2-isopropyl-1,3-oxazolidine | C15H27NO3

3-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)-2-isopropyl-1,3-oxazolidine

  • Molecular FormulaC15H27NO3
  • Average mass269.380 Da
  • Monoisotopic mass269.199097 Da
  • ChemSpider ID2106489

More details:

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

3-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)-2-isopropyl-1,3-oxazolidin [German] [ACD/IUPAC Name]
3-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)-2-isopropyl-1,3-oxazolidine [ACD/IUPAC Name]
3-(1,4-Dioxaspiro[4.5]déc-2-ylméthyl)-2-isopropyl-1,3-oxazolidine [French] [ACD/IUPAC Name]
Oxazolidine, 3-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)-2-(1-methylethyl)- [ACD/Index Name]

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

CBDivE_001189 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 362.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 104.1±22.3 °C
Index of Refraction: 1.514
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 7.09
ACD/KOC (pH 5.5): 82.32
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.40
ACD/KOC (pH 7.4): 515.45
Polar Surface Area: 31 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 247.0±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000335 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):  314
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.197E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -6.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8120
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1109  (months      )
   Biowin4 (Primary Survey Model) :   2.9884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0802
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5250
 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):  0.0447 Pa (0.000335 mm Hg)
  Log Koa (Koawin est  ): 9.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-005 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00242 
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.2074 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.97
      Log Koc:  1.342 

 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 = 1.803 (BCF = 63.56)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+005  hours   (6227 days)
    Half-Life from Model Lake : 1.631E+006  hours   (6.794E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.0168          1.18         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.567           1.3e+004     0          
     Persistence Time: 2.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement