ChemSpider 2D Image | biclotymol | C21H26Cl2O2

biclotymol

  • Molecular FormulaC21H26Cl2O2
  • Average mass381.336 Da
  • Monoisotopic mass380.130981 Da
  • ChemSpider ID64894

More details:






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

15686-33-6 [RN]
2,2'-Methylenbis(4-chlor-6-isopropyl-3-methylphenol) [German] [ACD/IUPAC Name]
2,2'-Methylenebis(4-chloro-6-isopropyl-3-methylphenol) [ACD/IUPAC Name]
2,2'-Méthylènebis(4-chloro-6-isopropyl-3-méthylphénol) [French] [ACD/IUPAC Name]
2,2'-Methylenebis(6-chlorothymole)
239-771-5 [EINECS]
6,6'-dichlor-2,2'-methylendithymol
biclotimol [Spanish] [INN]
biclotymol [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS167531 [DBID]
AIDS-167531 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 479.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 243.5±27.3 °C
Index of Refraction: 1.579
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 249320.00
ACD/KOC (pH 5.5): 253843.64
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 248202.09
ACD/KOC (pH 7.4): 252705.44
Polar Surface Area: 40 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 322.3±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) =  8.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.001121
       log Kow used: 8.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   6.29E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.35  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.1500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7036  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2558
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3442
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 17.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  1.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6832 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.863E+006
      Log Koc:  6.768 

 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 = 2.560 (BCF = 362.7)
       log Kow used: 8.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.818E+008  hours   (7.574E+006 days)
    Half-Life from Model Lake : 1.983E+009  hours   (8.262E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00129         13           1000       
   Water     0.593           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  47.1            3.89e+004    0          
     Persistence Time: 1.48e+004 hr




                    

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