ChemSpider 2D Image | 2-(2h-benzotriazol-2-yl)-6-sec-butyl-4-tert-butylphenol | C20H25N3O

2-(2h-benzotriazol-2-yl)-6-sec-butyl-4-tert-butylphenol

  • Molecular FormulaC20H25N3O
  • Average mass323.432 Da
  • Monoisotopic mass323.199768 Da
  • ChemSpider ID105755

More details:

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

2-(2H-benzo[d][1,2,3]triazol-2-yl)-6-(sec-butyl)-4-(tert-butyl)phenol
2-(2h-benzotriazol-2-yl)-4-(tert-butyl)-6-(sec-butyl)phenol
2-(2H-Benzotriazol-2-yl)-6-sec-butyl-4-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-6-sec-butyl-4-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-6-sec-butyl-4-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2-(2h-benzotriazol-2-yl)-6-sec-butyl-4-tert-butylphenol
2-(3-sec-Butyl-2-hydroxy-5-tert-butylphenyl)benzotriazole
2-(3-sec-Butyl-5-tert-butyl-2-hydroxyphenyl)benzotriazole
253-037-1 [EINECS]
36437-37-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

21F9YRC080 [DBID]
UNII:21F9YRC080 [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: 458.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 230.8±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6569.29
ACD/KOC (pH 5.5): 18785.67
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5396.01
ACD/KOC (pH 7.4): 15430.53
Polar Surface Area: 51 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 287.5±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-010  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  0.1395
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.377E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -10.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5801
   Biowin2 (Non-Linear Model)     :   0.1392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0272
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4432
 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):  6.12E-006 Pa (4.59E-008 mm Hg)
  Log Koa (Koawin est  ): 17.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  3.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7002 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.325E+006
      Log Koc:  6.636 

 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 = 4.157 (BCF = 1.434e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.846E+009  hours   (1.186E+008 days)
    Half-Life from Model Lake : 3.105E+010  hours   (1.294E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       3.55e-005       14.5         1000       
   Water     2.49            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 3.68e+003 hr

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