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ChemSpider 2D Image | 4-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-1,2-benzenediol | C21H28O3

4-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-1,2-benzenediol

  • Molecular FormulaC21H28O3
  • Average mass328.445 Da
  • Monoisotopic mass328.203857 Da
  • ChemSpider ID4408126

More details:

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

1,2-Benzenediol, 4-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]- [ACD/Index Name]
4-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]

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

ZINC00254482 [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: 442.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 194.0±21.9 °C
Index of Refraction: 1.573
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7218.95
ACD/KOC (pH 5.5): 20112.84
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7158.48
ACD/KOC (pH 7.4): 19944.35
Polar Surface Area: 61 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 297.5±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  0.5846
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-015  atm-m3/mole
   Group Method:   8.48E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -12.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   0.1420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1434  (months      )
   Biowin4 (Primary Survey Model) :   3.1175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0508
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6666
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 18.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  5.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5586 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.599E+006
      Log Koc:  6.415 

 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 = 3.119 (BCF = 1315)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.251E+012  hours   (5.214E+010 days)
    Half-Life from Model Lake : 1.365E+013  hours   (5.688E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       2.81e-007       3.4          1000       
   Water     3.89            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

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