ChemSpider 2D Image | N-[4-(4-Morpholinylmethyl)phenyl]-5-(2-nitrophenyl)-2-furamide | C22H21N3O5

N-[4-(4-Morpholinylmethyl)phenyl]-5-(2-nitrophenyl)-2-furamide

  • Molecular FormulaC22H21N3O5
  • Average mass407.419 Da
  • Monoisotopic mass407.148132 Da
  • ChemSpider ID1055428

More details:

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

2-Furancarboxamide, N-[4-(4-morpholinylmethyl)phenyl]-5-(2-nitrophenyl)- [ACD/Index Name]
N-[4-(4-Morpholinylmethyl)phenyl]-5-(2-nitrophenyl)-2-furamid [German] [ACD/IUPAC Name]
N-[4-(4-Morpholinylmethyl)phenyl]-5-(2-nitrophenyl)-2-furamide [ACD/IUPAC Name]
N-[4-(4-Morpholinylméthyl)phényl]-5-(2-nitrophényl)-2-furamide [French] [ACD/IUPAC Name]
N-[4-(Morpholin-4-ylmethyl)phenyl]-5-(2-nitrophenyl)-2-furamide
5-(2-Nitro-phenyl)-furan-2-carboxylic acid (4-morpholin-4-ylmethyl-phenyl)-amide
N-[4-(morpholin-4-ylmethyl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
N-{4-[(MORPHOLIN-4-YL)METHYL]PHENYL}-5-(2-NITROPHENYL)FURAN-2-CARBOXAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 7.72
ACD/KOC (pH 5.5): 71.16
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 92.06
ACD/KOC (pH 7.4): 848.73
Polar Surface Area: 101 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 305.7±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 4.81E-011 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):  4.833
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -16.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0939
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8115  (months      )
   Biowin4 (Primary Survey Model) :   3.0592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5389
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7197
 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):  6.41E-009 Pa (4.81E-011 mm Hg)
  Log Koa (Koawin est  ): 19.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  468 
       Octanol/air (Koa) model:  2.54E+006 
   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 = 212.3116 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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    :  1.379E+004
      Log Koc:  4.139 

 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 = 1.433 (BCF = 27.11)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.502E+014  hours   (3.543E+013 days)
    Half-Life from Model Lake : 9.275E+015  hours   (3.865E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       2.48e-007       1.21         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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