ChemSpider 2D Image | MFCD26940170 | C15H24O

MFCD26940170

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID19973105
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(1S,8S)-2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undecan-5-on [German] [ACD/IUPAC Name]
(1S,8S)-2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undecan-5-one [ACD/IUPAC Name]
(1S,8S)-2,2,7,7-Tétraméthyltricyclo[6.2.1.01,6]undécan-5-one [French] [ACD/IUPAC Name]
245-890-3 [EINECS]
249-648-8 [EINECS]
249-649-3 [EINECS]
29461-13-0 [RN]
29461-14-1 [RN]
2H-2,4a-Methanonaphthalen-8(5H)-one, hexahydro-1,1,5,5-tetramethyl-, (2S,4aS)- [ACD/Index Name]
2H-2,4a-Methanonaphthalen-8(5H)-one, hexahydro-1,1,5,5-tetramethyl-, (2α,4aα,8α)-
More...

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

5916QUE93V [DBID]
UNII:5916QUE93V [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 286.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 119.7±10.7 °C
Index of Refraction: 1.509
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 753.01
ACD/KOC (pH 5.5): 3988.54
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 753.01
ACD/KOC (pH 7.4): 3988.54
Polar Surface Area: 17 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 34.8±5.0 dyne/cm
Molar Volume: 219.2±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00259  (Modified Grain method)
    Subcooled liquid VP: 0.00857 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):  18.94
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-004  atm-m3/mole
   Group Method:   1.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.965E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0977
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0534  (months      )
   Biowin4 (Primary Survey Model) :   3.0473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5023
   Biowin6 (MITI Non-Linear Model):   0.3092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3980
 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):  1.14 Pa (0.00857 mm Hg)
  Log Koa (Koawin est  ): 6.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-006 
       Octanol/air (Koa) model:  3.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.48E-005 
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  2.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2861 E-12 cm3/molecule-sec
      Half-Life =     0.948 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1835
      Log Koc:  3.264 

 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 = 2.237 (BCF = 172.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      72.18  hours   (3.007 days)
    Half-Life from Model Lake :      911.8  hours   (37.99 days)

 Removal In Wastewater Treatment:
    Total removal:              22.67  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.88  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.54            22.7         1000       
   Water     13.1            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  2.46            1.3e+004     0          
     Persistence Time: 1.62e+003 hr




                    

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