ChemSpider 2D Image | 1,4-Dimethyl-6-nitro-7-[(tetrahydro-2-furanylmethyl)amino]-1,4-dihydro-2,3-quinoxalinedione | C15H18N4O5

1,4-Dimethyl-6-nitro-7-[(tetrahydro-2-furanylmethyl)amino]-1,4-dihydro-2,3-quinoxalinedione

  • Molecular FormulaC15H18N4O5
  • Average mass334.327 Da
  • Monoisotopic mass334.127716 Da
  • ChemSpider ID4463446

More details:






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

1,4-Dimethyl-6-nitro-7-[(tetrahydro-2-furanylmethyl)amino]-1,4-dihydro-2,3-chinoxalindion [German] [ACD/IUPAC Name]
1,4-Dimethyl-6-nitro-7-[(tetrahydro-2-furanylmethyl)amino]-1,4-dihydro-2,3-quinoxalinedione [ACD/IUPAC Name]
1,4-Diméthyl-6-nitro-7-[(tétrahydro-2-furanylméthyl)amino]-1,4-dihydro-2,3-quinoxalinedione [French] [ACD/IUPAC Name]
2,3-Quinoxalinedione, 1,4-dihydro-1,4-dimethyl-6-nitro-7-[[(tetrahydro-2-furanyl)methyl]amino]- [ACD/Index Name]
1,4-dimethyl-6-nitro-7-[(tetrahydrofuran-2-ylmethyl)amino]-1,4-dihydroquinoxaline-2,3-dione
1,4-Dimethyl-6-nitro-7-[(tetrahydro-furan-2-ylmethyl)-amino]-1,4-dihydro-quinoxaline-2,3-dione
1,4-dimethyl-7-nitro-6-[(oxolan-2-ylmethyl)amino]-1,4-dihydroquinoxaline-2,3-dione

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

A4003/0170650 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 562.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.2±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 42.98
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 42.98
Polar Surface Area: 108 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 238.4±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) =  -1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-011  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  2758
       log Kow used: -1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.47  (KowWin est)
  Log Kaw used:  -16.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.7899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8098  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1398
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9804
 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):  5.89E-007 Pa (4.42E-009 mm Hg)
  Log Koa (Koawin est  ): 15.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09 
       Octanol/air (Koa) model:  628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5033 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.256000 E-17 cm3/molecule-sec
      Half-Life =     4.477 Days (at 7E11 mol/cm3)
      Half-Life =    107.437 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.61
      Log Koc:  1.425 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.304E+015  hours   (1.377E+014 days)
    Half-Life from Model Lake : 3.604E+016  hours   (1.502E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.37e-009       2.23         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement