ChemSpider 2D Image | (4xi,5xi)-Aristol-1(10)-en-2-one | C15H22O

(4ξ,5ξ)-Aristol-1(10)-en-2-one

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID4478255
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(4ξ,5ξ)-Aristol-1(10)-en-2-on [German] [ACD/IUPAC Name]
(4ξ,5ξ)-Aristol-1(10)-en-2-one [ACD/IUPAC Name]
(4ξ,5ξ)-Aristol-1(10)-én-2-one [French] [ACD/IUPAC Name]
5H-Cyclopropa[a]naphthalen-5-one, 1,1a,2,3,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR,7bS)- [ACD/Index Name]
1(10)-Aristolen-2-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 136.5±9.6 °C
Index of Refraction: 1.525
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 860.34
ACD/KOC (pH 5.5): 4387.70
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 860.34
ACD/KOC (pH 7.4): 4387.70
Polar Surface Area: 17 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 35.2±5.0 dyne/cm
Molar Volume: 212.6±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00162  (Modified Grain method)
    Subcooled liquid VP: 0.00549 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):  3.638
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89462 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -2.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2826
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4199
   Biowin6 (MITI Non-Linear Model):   0.1520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8578
 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):  0.732 Pa (0.00549 mm Hg)
  Log Koa (Koawin est  ): 7.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E-006 
       Octanol/air (Koa) model:  3.99E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000148 
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  0.000319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7532 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 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): 0.000238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1997
      Log Koc:  3.300 

 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 = 2.893 (BCF = 781.3)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       13.8  hours
    Half-Life from Model Lake :      274.4  hours   (11.43 days)

 Removal In Wastewater Treatment:
    Total removal:              65.23  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.50  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           2.51         1000       
   Water     11.9            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  13.2            8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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