ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2-cyano-2-[3-(2,6-dimethyl-4-morpholinyl)-2-quinoxalinyl]acetamide | C25H25N5O4

N-(1,3-Benzodioxol-5-ylmethyl)-2-cyano-2-[3-(2,6-dimethyl-4-morpholinyl)-2-quinoxalinyl]acetamide

  • Molecular FormulaC25H25N5O4
  • Average mass459.497 Da
  • Monoisotopic mass459.190643 Da
  • ChemSpider ID573865

More details:

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

2-Quinoxalineacetamide, N-(1,3-benzodioxol-5-ylmethyl)-α-cyano-3-(2,6-dimethyl-4-morpholinyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-cyan-2-[3-(2,6-dimethyl-4-morpholinyl)-2-chinoxalinyl]acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-cyano-2-[3-(2,6-dimethyl-4-morpholinyl)-2-quinoxalinyl]acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-cyano-2-[3-(2,6-diméthyl-4-morpholinyl)-2-quinoxalinyl]acétamide [French] [ACD/IUPAC Name]
N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetamide
1005150-76-4 [RN]
2-cyano-2-[3-(2,6-dimethylmorpholino)quinoxalin-2-yl]-N-piperonyl-acetamide

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

MLS000079927 [DBID]
SMR000040895 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 721.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.0±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 110 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 351.1±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-016  (Modified Grain method)
    Subcooled liquid VP: 7.15E-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):  9.687
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.761e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.400E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -20.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2014
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7663  (months      )
   Biowin4 (Primary Survey Model) :   3.0078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3610
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5619
 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):  9.53E-011 Pa (7.15E-013 mm Hg)
  Log Koa (Koawin est  ): 22.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E+004 
       Octanol/air (Koa) model:  7.21E+009 
   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 = 371.6956 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.719 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  332.8
      Log Koc:  2.522 

 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 = 0.979 (BCF = 9.523)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.961E+018  hours   (4.15E+017 days)
    Half-Life from Model Lake : 1.087E+020  hours   (4.528E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       2.26e-009       0.556        1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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