Found 43 results

Search term: MF = 'C_{34}H_{28}O_{2}'
ChemSpider 2D Image | 1,4,5,8-Tetramethyl-9,10-bis(phenylethynyl)-9,10-dihydro-9,10-anthracenediol | C34H28O2

1,4,5,8-Tetramethyl-9,10-bis(phenylethynyl)-9,10-dihydro-9,10-anthracenediol

  • Molecular FormulaC34H28O2
  • Average mass468.585 Da
  • Monoisotopic mass468.208923 Da
  • ChemSpider ID295898

More details:

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

1,4,5,8-Tetramethyl-9,10-bis(phenylethinyl)-9,10-dihydro-9,10-anthracendiol [German] [ACD/IUPAC Name]
1,4,5,8-Tetramethyl-9,10-bis(phenylethynyl)-9,10-dihydro-9,10-anthracenediol [ACD/IUPAC Name]
1,4,5,8-Tétraméthyl-9,10-bis(phényléthynyl)-9,10-dihydro-9,10-anthracènediol [French] [ACD/IUPAC Name]
9,10-Anthracenediol, 9,10-dihydro-1,4,5,8-tetramethyl-9,10-bis(2-phenylethynyl)- [ACD/Index Name]
1,4,5,8-tetramethyl-9,10-bis(2-phenylethynyl)anthracene-9,10-diol
53134-79-5 [RN]

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

NSC338063 [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: 665.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 284.6±26.1 °C
Index of Refraction: 1.704
Molar Refractivity: 144.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 10.44
ACD/LogD (pH 5.5): 8.28
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 756790.81
ACD/LogD (pH 7.4): 8.28
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 756555.75
Polar Surface Area: 40 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 371.5±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) =  8.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-017  (Modified Grain method)
    Subcooled liquid VP: 5.13E-015 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):  1.001e-005
       log Kow used: 8.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8142e-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 :   4.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.160E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.13  (KowWin est)
  Log Kaw used:  -11.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6315
   Biowin2 (Non-Linear Model)     :   0.2341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4840  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6004  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2658
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2191
 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):  6.84E-013 Pa (5.13E-015 mm Hg)
  Log Koa (Koawin est  ): 19.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+006 
       Octanol/air (Koa) model:  1.82E+007 
   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 =  89.8485 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 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    :  5.738E+006
      Log Koc:  6.759 

 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 = 3.259 (BCF = 1815)
       log Kow used: 8.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.848E+010  hours   (1.187E+009 days)
    Half-Life from Model Lake : 3.107E+011  hours   (1.295E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0106          2.83         1000       
   Water     0.735           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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