ChemSpider 2D Image | 2-(2H-Benzotriazol-2-yl)-6-(2,4,4-trimethyl-2-pentanyl)phenol | C20H25N3O

2-(2H-Benzotriazol-2-yl)-6-(2,4,4-trimethyl-2-pentanyl)phenol

  • Molecular FormulaC20H25N3O
  • Average mass323.432 Da
  • Monoisotopic mass323.199768 Da
  • ChemSpider ID1441484

More details:

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

2-(2H-Benzotriazol-2-yl)-6-(2,4,4-trimethyl-2-pentanyl)phenol [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-6-(2,4,4-trimethyl-2-pentanyl)phenol [German] [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-6-(2,4,4-triméthyl-2-pentanyl)phénol [French] [ACD/IUPAC Name]
2-(2H-benzotriazol-2-yl)-6-(2,4,4-trimethylpentan-2-yl)phenol
Phenol, 2-(2H-1,2,3-benzotriazol-2-yl)-6-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
2-(benzotriazol-2-yl)-6-(2,4,4-trimethylpentan-2-yl)phenol
2-Benzotriazol-2-yl-6-(1,1,3,3-tetramethyl-butyl)-phenol
74381-62-7 [RN]

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

ZINC02227536 [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: 457.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 230.3±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 98.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.29
    ACD/LogD (pH 5.5): 5.88
    ACD/BCF (pH 5.5): 17152.83
    ACD/KOC (pH 5.5): 37330.92
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 13316.69
    ACD/KOC (pH 7.4): 28982.05
    Polar Surface Area: 51 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 292.9±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  0.1678
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -10.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3415
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1165  (months      )
   Biowin4 (Primary Survey Model) :   3.1139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0584
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7915
 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):  8.15E-006 Pa (6.11E-008 mm Hg)
  Log Koa (Koawin est  ): 16.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.368 
       Octanol/air (Koa) model:  2.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9522 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.664E+006
      Log Koc:  6.564 

 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 = 3.634 (BCF = 4309)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.366E+009  hours   (9.859E+007 days)
    Half-Life from Model Lake : 2.581E+010  hours   (1.076E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       2.14e-005       8.03         1000       
   Water     1.97            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 5.54e+003 hr

    Click to predict properties on the Chemicalize site


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