ChemSpider 2D Image | 2,4-Di-tert-butyl-6-(5-chlorobenzotriazol-2-yl) phenol | C20H24ClN3O

2,4-Di-tert-butyl-6-(5-chlorobenzotriazol-2-yl) phenol

  • Molecular FormulaC20H24ClN3O
  • Average mass357.877 Da
  • Monoisotopic mass357.160797 Da
  • ChemSpider ID69879

More details:

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

2,4-Di-tert-butyl-6-(5-chlorobenzotriazol-2-yl) phenol
2-(5-Chlor-2H-benzotriazol-2-yl)-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-(5-Chloro-2H-benzotriazol-2-yl)-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-(5-Chloro-2H-benzotriazol-2-yl)-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2,4-di-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)phenol
2,4-di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
223-383-8 [EINECS]
3864-99-1 [RN]
Phenol, 2-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
[3864-99-1] [RN]
More...

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

MFCD00059706 [DBID]
423327_ALDRICH [DBID]
CBDivE_008145 [DBID]
ZINC02169630 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 469.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 237.6±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.81
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55879.68
ACD/KOC (pH 5.5): 87021.14
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 54448.66
ACD/KOC (pH 7.4): 84792.63
Polar Surface Area: 51 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 301.3±7.0 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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  0.02628
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.856E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -10.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1427
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8338  (months      )
   Biowin4 (Primary Survey Model) :   2.8989  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1034
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1085
 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):  2.55E-006 Pa (1.91E-008 mm Hg)
  Log Koa (Koawin est  ): 17.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  1.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1659 E-12 cm3/molecule-sec
      Half-Life =     0.812 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.238E+006
      Log Koc:  6.719 

 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 = 4.174 (BCF = 1.493e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.042E+009  hours   (1.684E+008 days)
    Half-Life from Model Lake :  4.41E+010  hours   (1.837E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       3.84e-005       19.5         1000       
   Water     1.33            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 6.08e+003 hr

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