ChemSpider 2D Image | 1-[2-(2-Biphenylyl)-1-phenylethyl]-1H-benzotriazole | C26H21N3

1-[2-(2-Biphenylyl)-1-phenylethyl]-1H-benzotriazole

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID2883547

More details:

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

1-[2-(2-Biphenylyl)-1-phenylethyl]-1H-benzotriazol [German] [ACD/IUPAC Name]
1-[2-(2-Biphenylyl)-1-phenylethyl]-1H-benzotriazole [ACD/IUPAC Name]
1-[2-(2-Biphénylyl)-1-phényléthyl]-1H-benzotriazole [French] [ACD/IUPAC Name]
1-[2-(Biphenyl-2-yl)-1-phenylethyl]-1H-benzotriazole
1H-1,2,3-Benzotriazole, 1-(2-[1,1'-biphenyl]-2-yl-1-phenylethyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.9±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 307.5±29.8 °C
Index of Refraction: 1.649
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32203.18
ACD/KOC (pH 5.5): 58658.19
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32205.62
ACD/KOC (pH 7.4): 58662.64
Polar Surface Area: 31 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 328.5±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-009 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):  0.007693
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.991E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -7.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8796
   Biowin2 (Non-Linear Model)     :   0.8644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3224
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5340
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 13.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6752 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.903E+008
      Log Koc:  8.280 

 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 = 4.485 (BCF = 3.057e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.454E+005  hours   (2.273E+004 days)
    Half-Life from Model Lake :  5.95E+006  hours   (2.479E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.116           15.4         1000       
   Water     2.18            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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