ChemSpider 2D Image | 6-Hydroxy-7-isopropyl-1,1-dimethyl-5,8-dioxotetradecahydro-9-phenanthrenyl acetate | C21H32O5

6-Hydroxy-7-isopropyl-1,1-dimethyl-5,8-dioxotetradecahydro-9-phenanthrenyl acetate

  • Molecular FormulaC21H32O5
  • Average mass364.476 Da
  • Monoisotopic mass364.224976 Da
  • ChemSpider ID4183511

More details:

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

1,4-Phenanthrenedione, 10-(acetyloxy)dodecahydro-3-hydroxy-8,8-dimethyl-2-(1-methylethyl)- [ACD/Index Name]
6-Hydroxy-7-isopropyl-1,1-dimethyl-5,8-dioxotetradecahydro-9-phenanthrenyl acetate [ACD/IUPAC Name]
6-Hydroxy-7-isopropyl-1,1-dimethyl-5,8-dioxotetradecahydro-9-phenanthrenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-hydroxy-7-isopropyl-1,1-diméthyl-5,8-dioxotétradécahydro-9-phénanthrényle [French] [ACD/IUPAC Name]
(6-HYDROXY-1,1-DIMETHYL-5,8-DIOXO-7-PROPAN-2-YL-3,4,4A,4B,6,7,8A,9,10,10A-DECAHYDRO-2H-PHENANTHREN-9-YL) ACETATE
4-hydroxy-11,11-dimethyl-5-(methylethyl)-3,6-dioxotricyclo[8.4.0.0<2,7>]tetrad ec-8-yl acetate

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

TimTec1_002101 [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: 490.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 164.9±22.2 °C
Index of Refraction: 1.522
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.36
ACD/KOC (pH 5.5): 1288.75
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.35
ACD/KOC (pH 7.4): 1288.70
Polar Surface Area: 81 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 316.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-011  (Modified Grain method)
    Subcooled liquid VP: 3.34E-009 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):  119.1
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.746E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -8.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7367
   Biowin2 (Non-Linear Model)     :   0.5990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5532
   Biowin6 (MITI Non-Linear Model):   0.0799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7449
 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):  4.45E-007 Pa (3.34E-009 mm Hg)
  Log Koa (Koawin est  ): 11.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74 
       Octanol/air (Koa) model:  0.0339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8157 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.45
      Log Koc:  1.711 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.228 (BCF = 16.9)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+007  hours   (8.317E+005 days)
    Half-Life from Model Lake : 2.177E+008  hours   (9.073E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0678          3.03         1000       
   Water     19.3            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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