Found 43 results

Search term: MF = 'C_{34}H_{28}O_{2}'
ChemSpider 2D Image | 2-(2-Methyl-2-propanyl)-9,10-bis(phenylethynyl)-9,10-dihydro-9,10-anthracenediol | C34H28O2

2-(2-Methyl-2-propanyl)-9,10-bis(phenylethynyl)-9,10-dihydro-9,10-anthracenediol

  • Molecular FormulaC34H28O2
  • Average mass468.585 Da
  • Monoisotopic mass468.208923 Da
  • ChemSpider ID286161

More details:

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

2-(2-Methyl-2-propanyl)-9,10-bis(phenylethinyl)-9,10-dihydro-9,10-anthracendiol [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-9,10-bis(phenylethynyl)-9,10-dihydro-9,10-anthracenediol [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-9,10-bis(phényléthynyl)-9,10-dihydro-9,10-anthracènediol [French] [ACD/IUPAC Name]
9,10-Anthracenediol, 2-(1,1-dimethylethyl)-9,10-dihydro-9,10-bis(2-phenylethynyl)- [ACD/Index Name]
2-TERT-BUTYL-9,10-BIS(2-PHENYLETHYNYL)-9,10-DIHYDROANTHRACENE-9,10-DIOL
2-tert-butyl-9,10-bis(2-phenylethynyl)anthracene-9,10-diol
53134-78-4 [RN]
9,10-ANTHRACENEDIOL,2-(1,1-DIMETHYLETHYL)-9,10-DIHYDRO-9,10-BIS(2-PHENYLETHYNYL)-

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

NSC281976 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 658.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 280.9±26.1 °C
Index of Refraction: 1.700
Molar Refractivity: 144.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 10.29
ACD/LogD (pH 5.5): 8.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1125043.75
ACD/LogD (pH 7.4): 8.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1124254.63
Polar Surface Area: 40 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 373.3±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) =  7.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-017  (Modified Grain method)
    Subcooled liquid VP: 1.24E-014 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):  1.735e-005
       log Kow used: 7.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3908e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.85  (KowWin est)
  Log Kaw used:  -11.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2288
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5713  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7211  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3382
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5913
 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):  1.65E-012 Pa (1.24E-014 mm Hg)
  Log Koa (Koawin est  ): 19.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+006 
       Octanol/air (Koa) model:  5.48E+006 
   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 =  73.3291 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   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    :  5.48E+006
      Log Koc:  6.739 

 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 = 3.642 (BCF = 4386)
       log Kow used: 7.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+010  hours   (6.814E+008 days)
    Half-Life from Model Lake : 1.784E+011  hours   (7.433E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0125          3.47         1000       
   Water     0.737           4.32e+003    1000       
   Soil      41.5            8.64e+003    1000       
   Sediment  57.7            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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