ChemSpider 2D Image | 2,5-Bis(1,1-dimethylbutyl)-4-methoxyphenol | C19H32O2

2,5-Bis(1,1-dimethylbutyl)-4-methoxyphenol

  • Molecular FormulaC19H32O2
  • Average mass292.456 Da
  • Monoisotopic mass292.240234 Da
  • ChemSpider ID538305

More details:

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

2,5-Bis(1,1-dimethylbutyl)-4-methoxyphenol
4-Methoxy-2,5-bis(2-methyl-2-pentanyl)phenol [ACD/IUPAC Name]
4-Methoxy-2,5-bis(2-methyl-2-pentanyl)phenol [German] [ACD/IUPAC Name]
4-Méthoxy-2,5-bis(2-méthyl-2-pentanyl)phénol [French] [ACD/IUPAC Name]
4-methoxy-2,5-bis(2-methylpentan-2-yl)phenol
Phenol, 2,5-bis(1,1-dimethylbutyl)-4-methoxy- [ACD/Index Name]
109870-95-3 [RN]
2,5-bis-(1,1-Dimethylbutyl)-4-methoxyphenol
2,5-Bis(1,1-dimethylbutyl)hydroquinone monomethyl ether
76434-12-3 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 397.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 141.9±12.8 °C
Index of Refraction: 1.491
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27279.31
ACD/KOC (pH 5.5): 52089.95
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27270.60
ACD/KOC (pH 7.4): 52073.31
Polar Surface Area: 29 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 311.3±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    Subcooled liquid VP: 1.83E-005 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):  0.02588
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-007  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4882
   Biowin2 (Non-Linear Model)     :   0.1925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1269  (months      )
   Biowin4 (Primary Survey Model) :   3.2357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4537
   Biowin6 (MITI Non-Linear Model):   0.2290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2175
 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):  0.00244 Pa (1.83E-005 mm Hg)
  Log Koa (Koawin est  ): 11.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0425 
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2909 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.359E+005
      Log Koc:  5.133 

 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 = 3.843 (BCF = 6972)
       log Kow used: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      99.91  hours   (4.163 days)
    Half-Life from Model Lake :       1233  hours   (51.39 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0304          3.08         1000       
   Water     1.47            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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