ChemSpider 2D Image | 4,4'-Pentane-3,3-diylbis(2,6-dimethylphenol) | C21H28O2


  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID2029125

More details:

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

4,4'-(3,3-Pentandiyl)bis(2,6-dimethylphenol) [German] [ACD/IUPAC Name]
4,4'-(3,3-Pentanediyl)bis(2,6-dimethylphenol) [ACD/IUPAC Name]
4,4'-(3,3-Pentanediyl)bis(2,6-diméthylphénol) [French] [ACD/IUPAC Name]
Phenol, 4,4'-(1-ethylpropylidene)bis[2,6-dimethyl- [ACD/Index Name]
13044-18-3 [RN]
MFCD00174366 [MDL number]

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

Maybridge1_000166 [DBID]
MixCom1_000320 [DBID]
ZINC02555856 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 446.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 197.8±21.9 °C
Index of Refraction: 1.563
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10083.24
ACD/KOC (pH 5.5): 25548.49
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10076.27
ACD/KOC (pH 7.4): 25530.83
Polar Surface Area: 40 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 297.7±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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  0.05979
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.114E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -9.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8652
   Biowin2 (Non-Linear Model)     :   0.7260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1099  (months      )
   Biowin4 (Primary Survey Model) :   3.0488  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2770
   Biowin6 (MITI Non-Linear Model):   0.0751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3127
 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):  6.71E-006 Pa (5.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7659 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.217E+006
      Log Koc:  6.346 

 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 = 4.547 (BCF = 3.524e+004)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.33E+007  hours   (1.804E+006 days)
    Half-Life from Model Lake : 4.724E+008  hours   (1.968E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00119         5.87         1000       
   Water     1.38            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 5.99e+003 hr


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