ChemSpider 2D Image | 2-(4-Cyclohexylphenoxy)-N-[6-methyl-2-(1-naphthyl)-2H-benzotriazol-5-yl]acetamide | C31H30N4O2

2-(4-Cyclohexylphenoxy)-N-[6-methyl-2-(1-naphthyl)-2H-benzotriazol-5-yl]acetamide

  • Molecular FormulaC31H30N4O2
  • Average mass490.595 Da
  • Monoisotopic mass490.236877 Da
  • ChemSpider ID12808910

More details:

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

2-(4-Cyclohexylphenoxy)-N-[6-methyl-2-(1-naphthyl)-2H-benzotriazol-5-yl]acetamid [German] [ACD/IUPAC Name]
2-(4-Cyclohexylphenoxy)-N-[6-methyl-2-(1-naphthyl)-2H-benzotriazol-5-yl]acetamide [ACD/IUPAC Name]
2-(4-Cyclohexylphénoxy)-N-[6-méthyl-2-(1-naphtyl)-2H-benzotriazol-5-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-cyclohexylphenoxy)-N-[6-methyl-2-(1-naphthalenyl)-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
2-(4-Cyclohexyl-phenoxy)-N-(6-methyl-2-naphthalen-1-yl-2H-benzotriazol-5-yl)-acetamide
2-(4-cyclohexylphenoxy)-N-[6-methyl-2-(1-naphthyl)-2H-1,2,3-benzotriazol-5-yl]acetamide
2-(4-cyclohexylphenoxy)-N-[6-methyl-2-(naphthalen-1-yl)-2H-benzotriazol-5-yl]acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 145.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.80
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 90408.88
ACD/KOC (pH 5.5): 122809.09
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 90406.50
ACD/KOC (pH 7.4): 122805.86
Polar Surface Area: 69 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 387.7±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-017  (Modified Grain method)
    Subcooled liquid VP: 4E-014 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):  1.557e-005
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.624E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -15.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8530  (months      )
   Biowin4 (Primary Survey Model) :   3.2854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1390
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8216
 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):  5.33E-012 Pa (4E-014 mm Hg)
  Log Koa (Koawin est  ): 23.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E+005 
       Octanol/air (Koa) model:  8.17E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0761 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.491E+008
      Log Koc:  8.812 

 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 = 3.792 (BCF = 6192)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.21E+014  hours   (1.337E+013 days)
    Half-Life from Model Lake : 3.502E+015  hours   (1.459E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.000489        3.17         1000       
   Water     1.18            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.19e+003 hr

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