Found 1 result

Search term: PUAQBSTWKFCNRV-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1,8,8-Trimethylspiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane] | C13H20O2

1,8,8-Trimethylspiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane]

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID334176

More details:

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

1,8,8-Trimethylspiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane] [ACD/IUPAC Name]
Spiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane], 1,8,8-trimethyl- [ACD/Index Name]
(1S)-(+)-Spiro[1.8.8-trimethylbicyclo[3.2.1]oct-6-ene-2,2'-[1,3]-dioxolane]

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

AIDS141698 [DBID]
AIDS-141698 [DBID]
NCI60_020163 [DBID]
NSC657820 [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: 264.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 118.1±21.5 °C
Index of Refraction: 1.524
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.20
ACD/KOC (pH 5.5): 788.42
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.20
ACD/KOC (pH 7.4): 788.42
Polar Surface Area: 18 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 36.2±5.0 dyne/cm
Molar Volume: 194.6±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0181  (Modified Grain method)
    Subcooled liquid VP: 0.0364 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):  12.02
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.127E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -2.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5981
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0851  (months      )
   Biowin4 (Primary Survey Model) :   3.0674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4032
   Biowin6 (MITI Non-Linear Model):   0.1718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5075
 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):  4.85 Pa (0.0364 mm Hg)
  Log Koa (Koawin est  ): 6.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-007 
       Octanol/air (Koa) model:  1.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-005 
       Mackay model           :  4.94E-005 
       Octanol/air (Koa) model:  9.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1842 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 3.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.18
      Log Koc:  1.827 

 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 = 2.472 (BCF = 296.6)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.51  hours
    Half-Life from Model Lake :      279.3  hours   (11.64 days)

 Removal In Wastewater Treatment:
    Total removal:              37.50  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    35.04  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           3.06         1000       
   Water     10.4            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 1.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement