ChemSpider 2D Image | 1-[(3R,3aS,5R,7aR)-1,1,3-Trimethyloctahydro-1H-inden-5-yl]acetone | C15H26O

1-[(3R,3aS,5R,7aR)-1,1,3-Trimethyloctahydro-1H-inden-5-yl]acetone

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID2342920
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-[(3R,3aS,5R,7aR)-1,1,3-Trimethyloctahydro-1H-inden-5-yl]aceton [German] [ACD/IUPAC Name]
1-[(3R,3aS,5R,7aR)-1,1,3-Trimethyloctahydro-1H-inden-5-yl]acetone [ACD/IUPAC Name]
1-[(3R,3aS,5R,7aR)-1,1,3-Triméthyloctahydro-1H-indén-5-yl]acétone [French] [ACD/IUPAC Name]
2-Propanone, 1-[(3R,3aS,5R,7aR)-octahydro-1,1,3-trimethyl-1H-inden-5-yl]- [ACD/Index Name]
1-[(3R,3AS,5R,7AR)-1,1,3-TRIMETHYL-OCTAHYDROINDEN-5-YL]PROPAN-2-ONE
4(5)-Acetyl-7,7,9(7,9,9)-trimethylbicyclonon-1-ene
87641-23-4 [RN]
ETHANONE,1-(2,3,4,5,6,7-HEXAHYDRO-1,1,3-TRIMETHYL-1H-INDEN-5-YL)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 281.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 101.2±12.1 °C
Index of Refraction: 1.452
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2070.53
ACD/KOC (pH 5.5): 8227.12
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2070.53
ACD/KOC (pH 7.4): 8227.12
Polar Surface Area: 17 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 250.3±3.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00458  (Modified Grain method)
    Subcooled liquid VP: 0.00988 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):  6.521
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-004  atm-m3/mole
   Group Method:   8.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -1.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4646
   Biowin2 (Non-Linear Model)     :   0.0891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4157
   Biowin6 (MITI Non-Linear Model):   0.1511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5046
 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):  1.32 Pa (0.00988 mm Hg)
  Log Koa (Koawin est  ): 6.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-006 
       Octanol/air (Koa) model:  4.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.23E-005 
       Mackay model           :  0.000182 
       Octanol/air (Koa) model:  3.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5549 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2041
      Log Koc:  3.310 

 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 = 2.645 (BCF = 441.5)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.05  hours
    Half-Life from Model Lake :      256.5  hours   (10.69 days)

 Removal In Wastewater Treatment:
    Total removal:              48.94  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.38  percent
    Total to Air:                2.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.511           10.5         1000       
   Water     12.8            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  6.65            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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