ChemSpider 2D Image | 2,2'',4,4''-Tetramethoxy-4',6'-bis(2-methyl-2-propanyl)-1,1':3',1''-terphenyl-2'-ol | C30H38O5

2,2'',4,4''-Tetramethoxy-4',6'-bis(2-methyl-2-propanyl)-1,1':3',1''-terphenyl-2'-ol

  • Molecular FormulaC30H38O5
  • Average mass478.620 Da
  • Monoisotopic mass478.271912 Da
  • ChemSpider ID8610637

More details:

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

[1,1':3',1''-Terphenyl]-2'-ol, 4',6'-bis(1,1-dimethylethyl)-2,2'',4,4''-tetramethoxy- [ACD/Index Name]
2,2'',4,4''-Tetramethoxy-4',6'-bis(2-methyl-2-propanyl)-1,1':3',1''-terphenyl-2'-ol [ACD/IUPAC Name]
2,2'',4,4''-Tetramethoxy-4',6'-bis(2-methyl-2-propanyl)-1,1':3',1''-terphenyl-2'-ol [German] [ACD/IUPAC Name]
2,2'',4,4''-Tétraméthoxy-4',6'-bis(2-méthyl-2-propanyl)-1,1':3',1''-terphényl-2'-ol [French] [ACD/IUPAC Name]
4',6'-Bis(1.1-dimethylphenyl)-2.2',4,4'-tetramethoxy-1,1':3'.1''-terphenyl-2'-ol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 71439.45
ACD/KOC (pH 5.5): 103752.45
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70061.20
ACD/KOC (pH 7.4): 101750.80
Polar Surface Area: 57 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 447.8±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) =  9.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.86E-011 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):  5.357e-005
       log Kow used: 9.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2595e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-013  atm-m3/mole
   Group Method:   8.68E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.630E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.18  (KowWin est)
  Log Kaw used:  -10.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7953
   Biowin2 (Non-Linear Model)     :   0.9351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3302
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5033
 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):  2.48E-009 Pa (1.86E-011 mm Hg)
  Log Koa (Koawin est  ): 20.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+003 
       Octanol/air (Koa) model:  3.37E+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 = 204.4621 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  1.093E+008
      Log Koc:  8.039 

 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 = 1.819 (BCF = 65.88)
       log Kow used: 9.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.476E+005  hours   (6149 days)
    Half-Life from Model Lake :  1.61E+006  hours   (6.709E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0052          1.26         1000       
   Water     0.741           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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