ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-6-quinoxalinecarboxamide | C17H13N3O3

N-(1,3-Benzodioxol-5-ylmethyl)-6-quinoxalinecarboxamide

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID750621

More details:

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

6-Quinoxalinecarboxamide, N-(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-6-chinoxalincarboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-6-quinoxalinecarboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-6-quinoxalinecarboxamide [French] [ACD/IUPAC Name]
881453-56-1 [RN]
N-(1,3-benzodioxol-5-ylmethyl)quinoxaline-6-carboxamide
N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)quinoxalin-6-ylcarboxamide
N-(benzo[d][1,3]dioxol-5-ylmethyl)quinoxaline-6-carboxamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]quinoxaline-6-carboxamide

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

ZINC00414747 [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: 597.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.1±30.1 °C
Index of Refraction: 1.686
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.41
ACD/KOC (pH 5.5): 311.93
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.41
ACD/KOC (pH 7.4): 311.93
Polar Surface Area: 73 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 222.2±3.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-011  (Modified Grain method)
    Subcooled liquid VP: 9.44E-009 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):  180.1
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0752
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3448
   Biowin6 (MITI Non-Linear Model):   0.1491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2666
 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):  1.26E-006 Pa (9.44E-009 mm Hg)
  Log Koa (Koawin est  ): 17.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38 
       Octanol/air (Koa) model:  3.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5614 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1129
      Log Koc:  3.053 

 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 = 0.915 (BCF = 8.215)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.259E+013  hours   (1.774E+012 days)
    Half-Life from Model Lake : 4.646E+014  hours   (1.936E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       3.08e-008       4.31         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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