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ChemSpider 2D Image | N-{2-[(4-Amino-1,2,5-oxadiazol-3-yl)oxy]ethyl}-N'-(4-nitrophenyl)-1,2-ethanediamine | C12H16N6O4

N-{2-[(4-Amino-1,2,5-oxadiazol-3-yl)oxy]ethyl}-N'-(4-nitrophenyl)-1,2-ethanediamine

  • Molecular FormulaC12H16N6O4
  • Average mass308.293 Da
  • Monoisotopic mass308.123291 Da
  • ChemSpider ID2933578

More details:






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

1,2-Ethanediamine, N1-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N2-(4-nitrophenyl)- [ACD/Index Name]
N-{2-[(4-Amino-1,2,5-oxadiazol-3-yl)oxy]ethyl}-N'-(4-nitrophenyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-{2-[(4-Amino-1,2,5-oxadiazol-3-yl)oxy]ethyl}-N'-(4-nitrophenyl)-1,2-ethanediamine [ACD/IUPAC Name]
N-{2-[(4-Amino-1,2,5-oxadiazol-3-yl)oxy]éthyl}-N'-(4-nitrophényl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
(2-{[2-(4-amino(1,2,5-oxadiazol-3-yloxy))ethyl]amino}ethyl)(4-nitrophenyl)amine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 577.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.7±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 74.40
Polar Surface Area: 144 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 219.0±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-007 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):  3168
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.378E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -16.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1140
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0447  (months      )
   Biowin4 (Primary Survey Model) :   3.1982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2490
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1439
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 18.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  1.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.1089 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  802.8
      Log Koc:  2.905 

 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 = 0.696 (BCF = 4.961)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.912E+015  hours   (1.213E+014 days)
    Half-Life from Model Lake : 3.177E+016  hours   (1.324E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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-011       1.96         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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