ChemSpider 2D Image | 2-Methyl-N-[6-methyl-2-(4-methylphenyl)-2H-benzotriazol-5-yl]propanamide | C18H20N4O

2-Methyl-N-[6-methyl-2-(4-methylphenyl)-2H-benzotriazol-5-yl]propanamide

  • Molecular FormulaC18H20N4O
  • Average mass308.378 Da
  • Monoisotopic mass308.163696 Da
  • ChemSpider ID644773

More details:

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

2-Methyl-N-[6-methyl-2-(4-methylphenyl)-2H-benzotriazol-5-yl]propanamid [German] [ACD/IUPAC Name]
2-Methyl-N-[6-methyl-2-(4-methylphenyl)-2H-benzotriazol-5-yl]propanamide [ACD/IUPAC Name]
2-Méthyl-N-[6-méthyl-2-(4-méthylphényl)-2H-benzotriazol-5-yl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-methyl-N-[6-methyl-2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
2-methyl-N-[6-methyl-2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]propanamide
2-methyl-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]propanamide
403661-96-1 [RN]
AC1LEL0X
AGN-PC-0JVP0S
AKOS000431662
More...

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

BAS 02856283 [DBID]
BIM-0045380.P001 [DBID]
CBMicro_045142 [DBID]
ZINC00168890 [DBID]

    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: 1.631
    Molar Refractivity: 91.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 626.38
    ACD/KOC (pH 5.5): 3495.97
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 626.42
    ACD/KOC (pH 7.4): 3496.24
    Polar Surface Area: 60 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 255.5±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  11.76
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.038E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9202
   Biowin2 (Non-Linear Model)     :   0.9224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0037
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3729
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 16.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  1.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2053 E-12 cm3/molecule-sec
      Half-Life =     1.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.235E+005
      Log Koc:  5.627 

 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 = 1.978 (BCF = 94.99)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.849E+011  hours   (3.27E+010 days)
    Half-Life from Model Lake : 8.562E+012  hours   (3.568E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       7.69e-007       25.2         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.804           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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