ChemSpider 2D Image | 4,4'-(5-Chloro-2,2-pentanediyl)bis(2,6-dimethylphenol) | C21H27ClO2

4,4'-(5-Chloro-2,2-pentanediyl)bis(2,6-dimethylphenol)

  • Molecular FormulaC21H27ClO2
  • Average mass346.891 Da
  • Monoisotopic mass346.169952 Da
  • ChemSpider ID2080476

More details:

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

4,4'-(5-Chlor-2,2-pentandiyl)bis(2,6-dimethylphenol) [German] [ACD/IUPAC Name]
4,4'-(5-Chloro-2,2-pentanediyl)bis(2,6-dimethylphenol) [ACD/IUPAC Name]
4,4'-(5-Chloro-2,2-pentanediyl)bis(2,6-diméthylphénol) [French] [ACD/IUPAC Name]
Phenol, 4,4'-(4-chloro-1-methylbutylidene)bis[2,6-dimethyl- [ACD/Index Name]
4-[4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)-1-methylbutyl]-2,6-dimethylphenol
680218-20-6 [RN]
MFCD00179115 [MDL number]

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

ZINC02556095 [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: 501.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 256.9±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14466.65
ACD/KOC (pH 5.5): 33080.95
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14456.14
ACD/KOC (pH 7.4): 33056.91
Polar Surface Area: 40 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 309.1±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 6.41E-009 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):  0.02261
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -9.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7374
   Biowin2 (Non-Linear Model)     :   0.2030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8606  (months      )
   Biowin4 (Primary Survey Model) :   2.8985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2246
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2218
 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):  8.55E-007 Pa (6.41E-009 mm Hg)
  Log Koa (Koawin est  ): 16.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51 
       Octanol/air (Koa) model:  8.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5642 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.797E+006
      Log Koc:  6.579 

 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 = 4.716 (BCF = 5.203e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+008  hours   (5.39E+006 days)
    Half-Life from Model Lake : 1.411E+009  hours   (5.88E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00315         5.89         1000       
   Water     1.29            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.02e+003 hr

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