ChemSpider 2D Image | Phenol, 2-tert-butyl-6-chloro- | C10H13ClO

Phenol, 2-tert-butyl-6-chloro-

  • Molecular FormulaC10H13ClO
  • Average mass184.663 Da
  • Monoisotopic mass184.065491 Da
  • ChemSpider ID270452

More details:

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

2-Chlor-6-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-Chloro-6-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-Chloro-6-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-chloro-6- (1,1-dimethylethyl)-
Phenol, 2-chloro-6-(1,1-dimethylethyl)- [ACD/Index Name]
Phenol, 2-tert-butyl-6-chloro-
2-(tert-Butyl)-6-chlorophenol
2-tert-butyl-6-chlorophenol
4237-37-0 [RN]
MFCD16996889

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

NSC203031 [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: 221.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 87.5±21.8 °C
Index of Refraction: 1.530
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 414.54
ACD/KOC (pH 5.5): 2601.69
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 413.15
ACD/KOC (pH 7.4): 2592.96
Polar Surface Area: 20 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 166.5±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00314  (Modified Grain method)
    Subcooled liquid VP: 0.00699 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):  66.83
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   1.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4091
   Biowin2 (Non-Linear Model)     :   0.0799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3267
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3447
 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):  0.932 Pa (0.00699 mm Hg)
  Log Koa (Koawin est  ): 8.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-006 
       Octanol/air (Koa) model:  6.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.00525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3153 E-12 cm3/molecule-sec
      Half-Life =     0.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3228
      Log Koc:  3.509 

 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 = 1.981 (BCF = 95.82)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      648.2  hours   (27.01 days)
    Half-Life from Model Lake :       7186  hours   (299.4 days)

 Removal In Wastewater Treatment:
    Total removal:              33.40  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.639           20.8         1000       
   Water     16.4            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  4.56            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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