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Search term: KVOSXOGPAWZULF-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-[2-(4-Methylphenyl)-2H-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C22H18N4O3

N-[2-(4-Methylphenyl)-2H-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

  • Molecular FormulaC22H18N4O3
  • Average mass386.403 Da
  • Monoisotopic mass386.137878 Da
  • ChemSpider ID3192800

More details:

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

1,4-Benzodioxin-6-carboxamide, 2,3-dihydro-N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
N-[2-(4-Methylphenyl)-2H-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Methylphenyl)-2H-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-[2-(4-Méthylphényl)-2H-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-methylphenyl)(2-hydrobenzotriazol-5-yl)] carboxamide
2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-methylphenyl)(2-hydrobenzotriazol-5-yl)]carboxamide
N-[2-(4-METHYLPHENYL)BENZOTRIAZOL-5-YL]-2,3-DIHYDRO-1,4-BENZODIOXINE-7-CARBOXAMIDE

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

ZINC05746809 [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: 1.702
Molar Refractivity: 107.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 668.67
ACD/KOC (pH 5.5): 3663.42
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 668.57
ACD/KOC (pH 7.4): 3662.86
Polar Surface Area: 78 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 278.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-014  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  0.8989
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.468E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -17.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0922
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0999  (months      )
   Biowin4 (Primary Survey Model) :   3.5814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2427
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9419
 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):  4.55E-009 Pa (3.41E-011 mm Hg)
  Log Koa (Koawin est  ): 21.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  660 
       Octanol/air (Koa) model:  4.95E+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 =  41.6286 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.083 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    :  4.598E+005
      Log Koc:  5.663 

 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 = 2.561 (BCF = 363.6)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.587E+015  hours   (2.328E+014 days)
    Half-Life from Model Lake : 6.095E+016  hours   (2.539E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       4.51e-008       6.17         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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