ChemSpider 2D Image | N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide | C27H30N4O2

N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide

  • Molecular FormulaC27H30N4O2
  • Average mass442.553 Da
  • Monoisotopic mass442.236877 Da
  • ChemSpider ID3693402

More details:

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

Acetamide, N-[2-(4-butylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-2-(3,4-dimethylphenoxy)- [ACD/Index Name]
N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]-2-(3,4-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[2-(4-Butylphényl)-6-méthyl-2H-benzotriazol-5-yl]-2-(3,4-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-[2-(4-butylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide
N-[2-(4-Butyl-phenyl)-6-methyl-2H-benzotriazol-5-yl]-2-(3,4-dimethyl-phenoxy)-acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 131.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28971.55
ACD/KOC (pH 5.5): 54382.28
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28971.46
ACD/KOC (pH 7.4): 54382.10
Polar Surface Area: 69 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 378.0±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-015  (Modified Grain method)
    Subcooled liquid VP: 4.29E-012 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):  0.002275
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.610E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -14.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2060
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1078  (months      )
   Biowin4 (Primary Survey Model) :   3.4867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0087
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9691
 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):  5.72E-010 Pa (4.29E-012 mm Hg)
  Log Koa (Koawin est  ): 21.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E+003 
       Octanol/air (Koa) model:  6.85E+008 
   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 =  84.7686 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 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    :  4.321E+007
      Log Koc:  7.636 

 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 = 4.586 (BCF = 3.859e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+013  hours   (7.908E+011 days)
    Half-Life from Model Lake :  2.07E+014  hours   (8.627E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       6.09e-005       3.03         1000       
   Water     1.34            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 6.06e+003 hr

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