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Search term: MF = 'C_{24}H_{24}N_{4}O_{6}'
ChemSpider 2D Image | N-(2-Methoxy-4-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}phenyl)-2-furamide | C24H24N4O6

N-(2-Methoxy-4-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}phenyl)-2-furamide

  • Molecular FormulaC24H24N4O6
  • Average mass464.471 Da
  • Monoisotopic mass464.169586 Da
  • ChemSpider ID2905733

More details:

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

2-Furancarboxamide, N-[2-methoxy-4-[[3-nitro-4-(1-piperidinyl)benzoyl]amino]phenyl]- [ACD/Index Name]
N-(2-Methoxy-4-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}phenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-4-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}phenyl)-2-furamide [ACD/IUPAC Name]
N-(2-Méthoxy-4-{[3-nitro-4-(1-pipéridinyl)benzoyl]amino}phényl)-2-furamide [French] [ACD/IUPAC Name]
N-(2-Methoxy-4-{[3-nitro-4-(piperidin-1-yl)benzoyl]amino}phenyl)-2-furamide
N-(2-methoxy-4-{[3-nitro-4-(piperidin-1-yl)benzoyl]amino}phenyl)furan-2-carboxamide
Furan-2-carboxylic acid [2-methoxy-4-(3-nitro-4-piperidin-1-yl-benzoylamino)-phenyl]-amide
N-[2-methoxy-4-({[3-nitro-4-(piperidin-1-yl)phenyl]carbonyl}amino)phenyl]furan-2-carboxamide
N-{2-methoxy-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]phenyl}-2-furamide
N-{2-METHOXY-4-[3-NITRO-4-(PIPERIDIN-1-YL)BENZAMIDO]PHENYL}FURAN-2-CARBOXAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 401.36
ACD/KOC (pH 5.5): 2541.88
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.51
ACD/KOC (pH 7.4): 2542.83
Polar Surface Area: 130 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 338.1±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  868.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-026  (Modified Grain method)
    Subcooled liquid VP: 2.56E-022 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):  111.8
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.734E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -25.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8729
   Biowin2 (Non-Linear Model)     :   0.8590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7492  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1453
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1727
 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):  3.41E-020 Pa (2.56E-022 mm Hg)
  Log Koa (Koawin est  ): 26.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+013 
       Octanol/air (Koa) model:  2.05E+014 
   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 = 163.5531 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   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    :  2.019E+005
      Log Koc:  5.305 

 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 = 0.226 (BCF = 1.681)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.722E+024  hours   (1.134E+023 days)
    Half-Life from Model Lake :  2.97E+025  hours   (1.237E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.88e-005       1.57         1000       
   Water     44              4.32e+003    1000       
   Soil      55.9            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+003 hr

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