ChemSpider 2D Image | 1-(1,2,8-Trihydroxy-9-anthryl)-1-tetradecanone | C28H36O4

1-(1,2,8-Trihydroxy-9-anthryl)-1-tetradecanone

  • Molecular FormulaC28H36O4
  • Average mass436.583 Da
  • Monoisotopic mass436.261353 Da
  • ChemSpider ID43185

More details:






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

1-(1,2,8-Trihydroxy-9-anthryl)-1-tetradecanon [German] [ACD/IUPAC Name]
1-(1,2,8-Trihydroxy-9-anthryl)-1-tetradecanone [ACD/IUPAC Name]
1-(1,2,8-Trihydroxy-9-anthryl)-1-tétradécanone [French] [ACD/IUPAC Name]
1-Tetradecanone, 1-(1,2,8-trihydroxy-9-anthracenyl)- [ACD/Index Name]
1-(1,2,8-TRIHYDROXYANTHRACEN-9-YL)TETRADECAN-1-ONE
1,7,8-Anthracenetriol, 9-myristoyl-
1,8-Dihydroxy-10-myristoyl-9-anthrone
64817-78-3 [RN]
9(10H)-Anthracenone, 1,8-dihydroxy-10-(1-oxotetradecyl)- (9CI)
9-Myristoyl-1,7,8-anthracenetriol

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

BRN 2678159 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 646.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 358.8±26.6 °C
Index of Refraction: 1.613
Molar Refractivity: 133.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.83
ACD/LogD (pH 5.5): 8.94
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1734485.00
ACD/LogD (pH 7.4): 8.86
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1451187.75
Polar Surface Area: 78 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 382.6±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) =  8.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-016  (Modified Grain method)
    Subcooled liquid VP: 1.73E-013 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):  3.071e-005
       log Kow used: 8.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-018  atm-m3/mole
   Group Method:   6.14E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.996E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.48  (KowWin est)
  Log Kaw used:  -15.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0024
   Biowin2 (Non-Linear Model)     :   0.7162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3664
   Biowin6 (MITI Non-Linear Model):   0.1318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0284
 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):  2.31E-011 Pa (1.73E-013 mm Hg)
  Log Koa (Koawin est  ): 24.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+005 
       Octanol/air (Koa) model:  5.74E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.7955 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.355E+007
      Log Koc:  7.639 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 8.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.992E+014  hours   (8.302E+012 days)
    Half-Life from Model Lake : 2.174E+015  hours   (9.057E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000194        1.17         1000       
   Water     1.59            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  58.4            8.1e+003     0          
     Persistence Time: 4.08e+003 hr




                    

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