ChemSpider 2D Image | N-{2-[4-(Diethylamino)phenyl]-6-methyl-2H-benzotriazol-5-yl}benzamide | C24H25N5O

N-{2-[4-(Diethylamino)phenyl]-6-methyl-2H-benzotriazol-5-yl}benzamide

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID5668709

More details:

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

Benzamide, N-[2-[4-(diethylamino)phenyl]-6-methyl-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
N-{2-[4-(Diethylamino)phenyl]-6-methyl-2H-benzotriazol-5-yl}benzamid [German] [ACD/IUPAC Name]
N-{2-[4-(Diethylamino)phenyl]-6-methyl-2H-benzotriazol-5-yl}benzamide [ACD/IUPAC Name]
N-{2-[4-(Diéthylamino)phényl]-6-méthyl-2H-benzotriazol-5-yl}benzamide [French] [ACD/IUPAC Name]
792947-18-3 [RN]
N-[2-(4-Diethylamino-phenyl)-6-methyl-2H-benzotriazol-5-yl]-benzamide
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]benzamide
N-{2-[4-(diethylamino)phenyl]-6-methyl-2H-1,2,3-benzotriazol-5-yl}benzamide

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

ZINC04739337 [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: 1.638
    Molar Refractivity: 120.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2612.36
    ACD/KOC (pH 5.5): 9380.55
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2951.58
    ACD/KOC (pH 7.4): 10598.60
    Polar Surface Area: 63 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 335.0±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-014  (Modified Grain method)
    Subcooled liquid VP: 3.7E-011 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):  0.2545
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -15.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.5450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9545  (months      )
   Biowin4 (Primary Survey Model) :   3.1251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2031
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1171
 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):  4.93E-009 Pa (3.7E-011 mm Hg)
  Log Koa (Koawin est  ): 20.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  608 
       Octanol/air (Koa) model:  9.68E+007 
   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 = 127.5839 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 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    :  1.421E+006
      Log Koc:  6.153 

 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 = 2.982 (BCF = 958.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.129E+014  hours   (1.304E+013 days)
    Half-Life from Model Lake : 3.413E+015  hours   (1.422E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       6.83e-007       2.01         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


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