ChemSpider 2D Image | N-[7-(4-Morpholinyl)-2,1,3-benzoxadiazol-4-yl]-5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furamide | C19H17N7O6

N-[7-(4-Morpholinyl)-2,1,3-benzoxadiazol-4-yl]-5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furamide

  • Molecular FormulaC19H17N7O6
  • Average mass439.382 Da
  • Monoisotopic mass439.124023 Da
  • ChemSpider ID12513968

More details:






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

2-Furancarboxamide, N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]-5-[(4-nitro-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
N-[7-(4-Morpholinyl)-2,1,3-benzoxadiazol-4-yl]-5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-[7-(4-Morpholinyl)-2,1,3-benzoxadiazol-4-yl]-5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furamide [ACD/IUPAC Name]
N-[7-(4-Morpholinyl)-2,1,3-benzoxadiazol-4-yl]-5-[(4-nitro-1H-pyrazol-1-yl)méthyl]-2-furamide [French] [ACD/IUPAC Name]
N-[7-(Morpholin-4-yl)-2,1,3-benzoxadiazol-4-yl]-5-[(4-nitro-1H-pyrazol-1-yl)methyl]-2-furamide
1005608-77-4 [RN]
5-(4-Nitro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid (7-morpholin-4-yl-benzo[1,2,5]oxadiazol-4-yl)-amide
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
N-(7-morpholin-4-ylbenzo[2,3-c]1,2,5-oxadiazol-4-yl){5-[(4-nitropyrazolyl)methyl](2-furyl)}carboxamide
N-[7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-yl]-5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxamide

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.779
Molar Refractivity: 108.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.69
ACD/KOC (pH 5.5): 88.64
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 88.63
Polar Surface Area: 157 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 79.1±7.0 dyne/cm
Molar Volume: 258.1±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-015  (Modified Grain method)
    Subcooled liquid VP: 3.41E-012 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):  1.173
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1314.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -19.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1091
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7409  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6668
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3379
 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):  4.55E-010 Pa (3.41E-012 mm Hg)
  Log Koa (Koawin est  ): 22.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+003 
       Octanol/air (Koa) model:  5.15E+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 = 354.2729 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.738 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4299
      Log Koc:  3.633 

 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 = 1.807 (BCF = 64.18)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.789E+017  hours   (2.412E+016 days)
    Half-Life from Model Lake : 6.315E+018  hours   (2.631E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       2.15e-009       0.725        1000       
   Water     5.53            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.31            3.89e+004    0          
     Persistence Time: 7.15e+003 hr




                    

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