ChemSpider 2D Image | N-[2-(4-Chlorophenyl)-6-methyl-2H-benzotriazol-5-yl]pentanamide | C18H19ClN4O

N-[2-(4-Chlorophenyl)-6-methyl-2H-benzotriazol-5-yl]pentanamide

  • Molecular FormulaC18H19ClN4O
  • Average mass342.823 Da
  • Monoisotopic mass342.124725 Da
  • ChemSpider ID1398283

More details:

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

N-[2-(4-Chlorophenyl)-6-methyl-2H-benzotriazol-5-yl]pentanamide [ACD/IUPAC Name]
N-[2-(4-Chlorophényl)-6-méthyl-2H-benzotriazol-5-yl]pentanamide [French] [ACD/IUPAC Name]
N-[2-(4-Chlorphenyl)-6-methyl-2H-benzotriazol-5-yl]pentanamid [German] [ACD/IUPAC Name]
Pentanamide, N-[2-(4-chlorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
347337-07-9 [RN]
AC1LWIIV
AGN-PC-0K92HB
DNXURYBGZYBJMC-UHFFFAOYSA-N
MolPort-002-822-071
N-[2-(4-chlorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]pentanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/40736219 [DBID]
ZINC02121728 [DBID]

    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: 1.640
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3282.54
    ACD/KOC (pH 5.5): 11441.86
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3282.58
    ACD/KOC (pH 7.4): 11441.99
    Polar Surface Area: 60 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 266.6±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-011  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  1.997
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.241E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7752
   Biowin2 (Non-Linear Model)     :   0.7751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0644
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3977
 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):  4.79E-007 Pa (3.59E-009 mm Hg)
  Log Koa (Koawin est  ): 17.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27 
       Octanol/air (Koa) model:  7.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0482 E-12 cm3/molecule-sec
      Half-Life =     0.968 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.128E+005
      Log Koc:  5.960 

 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 = 2.487 (BCF = 307.1)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.265E+011  hours   (3.861E+010 days)
    Half-Life from Model Lake : 1.011E+013  hours   (4.212E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       3.14e-006       23.2         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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