ChemSpider 2D Image | 7-Acetyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-2(3H)-phenanthrenone | C16H22O2

7-Acetyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-2(3H)-phenanthrenone

  • Molecular FormulaC16H22O2
  • Average mass246.345 Da
  • Monoisotopic mass246.161987 Da
  • ChemSpider ID85920

More details:






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

2(3H)-Phenanthrenone, 7-acetyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro- [ACD/Index Name]
7-Acetyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-2(3H)-phenanthrenon [German] [ACD/IUPAC Name]
7-Acetyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-2(3H)-phenanthrenone [ACD/IUPAC Name]
7-Acétyl-4,4a,4b,5,6,7,8,8a,9,10-décahydro-2(3H)-phénanthrénone [French] [ACD/IUPAC Name]
2 (3H)-Phenanthrenone, 7-acetyl-4,4a,4b,5,6,7,8,8a,9, 10-decahydro-
2 (3H)-Phenanthrone, 7-acetyl-4,4a,4b,5,6,7,8, 8a,9,10-decahydro-
2(3H)-Phenanthrenone, 7-acetyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro- (9CI)
2(3H)-Phenanthrone, 7-acetyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-
2(3H)-Phenanthrone, 7-acetyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro- (8CI)
2327-61-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 24230 [DBID]
NSC24230 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 405.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 151.7±25.7 °C
Index of Refraction: 1.531
Molar Refractivity: 69.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.30
ACD/KOC (pH 5.5): 685.41
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.30
ACD/KOC (pH 7.4): 685.41
Polar Surface Area: 34 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 225.7±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00025 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):  308.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.251 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 :   3.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.431E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -5.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6439
   Biowin2 (Non-Linear Model)     :   0.1985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4092
   Biowin6 (MITI Non-Linear Model):   0.1501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7831
 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):  0.0333 Pa (0.00025 mm Hg)
  Log Koa (Koawin est  ): 8.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  2.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00324 
       Mackay model           :  0.00715 
       Octanol/air (Koa) model:  0.00228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9462 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.4
      Log Koc:  2.726 

 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 = 1.017 (BCF = 10.4)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.574E+004  hours   (1073 days)
    Half-Life from Model Lake :  2.81E+005  hours   (1.171E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0635          1.44         1000       
   Water     25.3            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 956 hr




                    

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