ChemSpider 2D Image | Clofoctol | C21H26Cl2O

Clofoctol

  • Molecular FormulaC21H26Cl2O
  • Average mass365.336 Da
  • Monoisotopic mass364.136078 Da
  • ChemSpider ID2697

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

2-(2,4-Dichlorbenzyl)-4-(2,4,4-trimethyl-2-pentanyl)phenol [German] [ACD/IUPAC Name]
2-(2,4-Dichlorobenzyl)-4-(2,4,4-trimethyl-2-pentanyl)phenol [ACD/IUPAC Name]
2-(2,4-Dichlorobenzyl)-4-(2,4,4-triméthyl-2-pentanyl)phénol [French] [ACD/IUPAC Name]
2-(2,4-Dichlorobenzyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
2-[(2,4-dichlorophenyl)methyl]-4-(1,1,3,3-tetramethylbutyl)phenol
253-632-6 [EINECS]
37693-01-9 [RN]
4126
704083NI0R
a-(2,4-Dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2478182 [DBID]
C2290_SIGMA [DBID]
DivK1c_000426 [DBID]
KBio1_000426 [DBID]
KBio2_002013 [DBID]
KBio2_004581 [DBID]
KBio2_007149 [DBID]
KBio3_002570 [DBID]
KBioGR_000641 [DBID]
KBioSS_002013 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 447.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 160.4±21.3 °C
Index of Refraction: 1.556
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 7.68
ACD/BCF (pH 5.5): 406555.09
ACD/KOC (pH 5.5): 360227.78
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 405747.06
ACD/KOC (pH 7.4): 359511.81
Polar Surface Area: 20 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 323.9±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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    MP  (exp database):  78 deg C
    Subcooled liquid VP: 4.02E-007 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):  0.0008823
       log Kow used: 8.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-007  atm-m3/mole
   Group Method:   8.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.865E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  -5.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0114
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6542  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1179
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6224
 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):  5.36E-005 Pa (4.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.056 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2092 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.884E+006
      Log Koc:  6.460 

 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 = 2.636 (BCF = 432.2)
       log Kow used: 8.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.26E+004  hours   (525.2 days)
    Half-Life from Model Lake : 1.377E+005  hours   (5736 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       0.0161          4.82         1000       
   Water     0.719           4.32e+003    1000       
   Soil      42              8.64e+003    1000       
   Sediment  57.3            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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