ChemSpider 2D Image | 2-(2H-Benzotriazol-2-yl)-4,6-di-tert-pentylphenol | C22H29N3O

2-(2H-Benzotriazol-2-yl)-4,6-di-tert-pentylphenol

  • Molecular FormulaC22H29N3O
  • Average mass351.485 Da
  • Monoisotopic mass351.231049 Da
  • ChemSpider ID30728

More details:

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

2-(2H-Benzotriazol-2-yl)-4,6-bis(1,1-dimethylpropyl)phenol
2-(2H-Benzotriazol-2-yl)-4,6-bis(2-methyl-2-butanyl)phenol [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-4,6-bis(2-methyl-2-butanyl)phenol [German] [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-4,6-bis(2-méthyl-2-butanyl)phénol [French] [ACD/IUPAC Name]
2-(2H-benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
2-(2H-Benzotriazol-2-yl)-4,6-di-tert-pentylphenol
247-384-8 [EINECS]
25973-55-1 [RN]
2-Benzotriazol-2-yl-4,6-bis-(1,1-dimethyl-propyl)-phenol
628860 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VN99CPK4TI [DBID]
422746_ALDRICH [DBID]
BAS 00165207 [DBID]
CBDivE_008185 [DBID]
UNII:VN99CPK4TI [DBID]
UNII-VN99CPK4TI [DBID]
ZINC02013193 [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: 469.1±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: 237.5±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 107.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.28
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 76706.88
ACD/KOC (pH 5.5): 109155.09
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 72165.60
ACD/KOC (pH 7.4): 102692.79
Polar Surface Area: 51 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 324.1±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.01479
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.035E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -10.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3282
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0546  (months      )
   Biowin4 (Primary Survey Model) :   3.0734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0165
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7497
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 17.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  1.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7601 E-12 cm3/molecule-sec
      Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.276E+007
      Log Koc:  7.106 

 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 = 4.015 (BCF = 1.035e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.684E+009  hours   (7.015E+007 days)
    Half-Life from Model Lake : 1.837E+010  hours   (7.653E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00012         16.3         1000       
   Water     1.23            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.17e+003 hr

Click to predict properties on the Chemicalize site


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