ChemSpider 2D Image | N-[2-(1-Naphthyl)-2H-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C25H18N4O3

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

  • Molecular FormulaC25H18N4O3
  • Average mass422.435 Da
  • Monoisotopic mass422.137878 Da
  • ChemSpider ID1014335

More details:

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

1,4-Benzodioxin-6-carboxamide, 2,3-dihydro-N-[2-(1-naphthalenyl)-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
N-[2-(1-Naphthyl)-2H-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]
N-[2-(1-Naphthyl)-2H-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-[2-(1-Naphtyl)-2H-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
2H,3H-benzo[3,4-e]1,4-dioxin-6-yl-N-(2-naphthyl(2-hydrobenzotriazol-5-yl))carb oxamide
2H,3H-benzo[3,4-e]1,4-dioxin-6-yl-N-(2-naphthyl(2-hydrobenzotriazol-5-yl))carboxamide
N-(2-NAPHTHALEN-1-YLBENZOTRIAZOL-5-YL)-2,3-DIHYDRO-1,4-BENZODIOXINE-7-CARBOXAMIDE
N-[2-(1-naphthyl)-2H-1,2,3-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

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

AG-690/12951216 [DBID]
ChemDiv1_003342 [DBID]
EU-0038224 [DBID]
ZINC00970788 [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: 1.730
Molar Refractivity: 119.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2476.39
ACD/KOC (pH 5.5): 9351.65
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2475.96
ACD/KOC (pH 7.4): 9350.03
Polar Surface Area: 78 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 298.8±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-016  (Modified Grain method)
    Subcooled liquid VP: 9.26E-013 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):  0.01211
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.443E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -18.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0204
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0952  (months      )
   Biowin4 (Primary Survey Model) :   3.5979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1187
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8564
 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):  1.23E-010 Pa (9.26E-013 mm Hg)
  Log Koa (Koawin est  ): 22.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+004 
       Octanol/air (Koa) model:  2.39E+010 
   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 =  74.8646 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 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    :  3.218E+006
      Log Koc:  6.508 

 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 = 3.045 (BCF = 1108)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.612E+016  hours   (2.755E+015 days)
    Half-Life from Model Lake : 7.213E+017  hours   (3.005E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       1.54e-007       3.43         1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement