ChemSpider 2D Image | UNII:OIZ7G4LWV8 | C13H24O2

UNII:OIZ7G4LWV8

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID58891

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

1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl- [ACD/Index Name]
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol [ACD/IUPAC Name]
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol [German] [ACD/IUPAC Name]
2,6,10,10-Tétraméthyl-1-oxaspiro[4.5]décan-6-ol [French] [ACD/IUPAC Name]
65620-50-0 [RN]
6-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decane
6-Hydroxydihydrotheaspirane
T5OXTJ E1 B-& AL6XTJ BQ B1 F1 F1 [WLN]
UNII:OIZ7G4LWV8
(2R,5S,6S)-6-hydroxydihydrotheaspirane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA No. 3549 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 253.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.1±6.0 kJ/mol
Flash Point: 82.8±12.7 °C
Index of Refraction: 1.493
Molar Refractivity: 61.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.40
ACD/KOC (pH 5.5): 1336.15
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.40
ACD/KOC (pH 7.4): 1336.15
Polar Surface Area: 29 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 35.5±5.0 dyne/cm
Molar Volume: 211.4±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000288  (Modified Grain method)
    Subcooled liquid VP: 0.000735 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):  161
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1787.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   7.05E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.998E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2527
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0849  (months      )
   Biowin4 (Primary Survey Model) :   3.0713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.2004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3028
 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):  0.098 Pa (0.000735 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1437 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.83
      Log Koc:  1.460 

 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 = 1.897 (BCF = 78.88)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.903E+004  hours   (2043 days)
    Half-Life from Model Lake :  5.35E+005  hours   (2.229E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0657          12.1         1000       
   Water     10.6            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.657           1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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