ChemSpider 2D Image | N-(6-Methyl-2-phenyl-2H-benzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide | C21H16N4O3

N-(6-Methyl-2-phenyl-2H-benzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID3227950

More details:

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

1,3-Benzodioxole-5-carboxamide, N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)- [ACD/Index Name]
N-(6-Methyl-2-phenyl-2H-benzotriazol-5-yl)-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-(6-Methyl-2-phenyl-2H-benzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-(6-Méthyl-2-phényl-2H-benzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
847677-60-5 [RN]
Benzo[1,3]dioxole-5-carboxylic acid (6-methyl-2-phenyl-2H-benzotriazol-5-yl)-amide
BHOBUSRZFCGUAC-UHFFFAOYSA-N
N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide
N-(6-methyl-2-phenylbenzotriazol-5-yl)-1,3-benzodioxole-5-carboxamide

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

ZINC06203397 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.716
    Molar Refractivity: 103.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 243.72
    ACD/KOC (pH 5.5): 1778.84
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 243.71
    ACD/KOC (pH 7.4): 1778.77
    Polar Surface Area: 78 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 262.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  3.238
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.026E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -17.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2270
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1530  (months      )
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2647
   Biowin6 (MITI Non-Linear Model):   0.0498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6037
 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):  9.75E-009 Pa (7.31E-011 mm Hg)
  Log Koa (Koawin est  ): 20.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  308 
       Octanol/air (Koa) model:  1.85E+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 =  25.9329 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.949 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    :  2.545E+005
      Log Koc:  5.406 

 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 = 2.136 (BCF = 136.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.289E+015  hours   (3.037E+014 days)
    Half-Life from Model Lake : 7.952E+016  hours   (3.313E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.6e-008        9.9          1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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