ChemSpider 2D Image | terbuficin | C30H44O4

terbuficin

  • Molecular FormulaC30H44O4
  • Average mass468.668 Da
  • Monoisotopic mass468.323975 Da
  • ChemSpider ID2341331

More details:

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

15534-92-6 [RN]
Acide bis[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-3,5-bis(1,1-dimethylethyl)-4-hydroxy- [ACD/Index Name]
bis(3,5-di-tert-butyl-4-hydroxyphenyl)acetic acid
Bis[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]acetic acid [ACD/IUPAC Name]
Bis[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]essigsäure [German] [ACD/IUPAC Name]
terbuficin [INN]
terbuficina [Spanish] [INN]
terbuficine [French] [INN]
terbuficinum [Latin] [INN]
More...

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

3480 [DBID]
470XML6G45 [DBID]
UNII:470XML6G45 [DBID]
UNII-470XML6G45 [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: 494.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 267.2±23.8 °C
Index of Refraction: 1.538
Molar Refractivity: 139.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 7.85
ACD/BCF (pH 5.5): 357130.84
ACD/KOC (pH 5.5): 199062.86
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 5777.39
ACD/KOC (pH 7.4): 3220.28
Polar Surface Area: 78 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 444.3±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) =  8.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-014  (Modified Grain method)
    Subcooled liquid VP: 6.12E-012 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):  0.001457
       log Kow used: 8.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.04  (KowWin est)
  Log Kaw used:  -13.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1477
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9542  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0741
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5706
 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):  8.16E-010 Pa (6.12E-012 mm Hg)
  Log Koa (Koawin est  ): 21.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E+003 
       Octanol/air (Koa) model:  3.83E+008 
   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 =  35.1774 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.649 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    :  7.614E+006
      Log Koc:  6.882 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.369E+011  hours   (3.071E+010 days)
    Half-Life from Model Lake : 8.039E+012  hours   (3.35E+011 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       0.000365        7.3          1000       
   Water     0.594           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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