ChemSpider 2D Image | N-(2-Methoxy-5-nitrophenyl)-5-methyl-2-furamide | C13H12N2O5

N-(2-Methoxy-5-nitrophenyl)-5-methyl-2-furamide

  • Molecular FormulaC13H12N2O5
  • Average mass276.245 Da
  • Monoisotopic mass276.074615 Da
  • ChemSpider ID737749

More details:

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

2-Furancarboxamide, N-(2-methoxy-5-nitrophenyl)-5-methyl- [ACD/Index Name]
N-(2-Methoxy-5-nitrophenyl)-5-methyl-2-furamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-5-nitrophenyl)-5-methyl-2-furamide [ACD/IUPAC Name]
N-(2-Méthoxy-5-nitrophényl)-5-méthyl-2-furamide [French] [ACD/IUPAC Name]
545437-63-6 [RN]
5-Methyl-furan-2-carboxylic acid (2-methoxy-5-nitro-phenyl)-amide
AC1LHV6E
AGN-PC-0JWWSD
CHEMBL1595844
HMS2551G07
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925833 [DBID]
MLS000683800 [DBID]
SMR000272398 [DBID]
ZINC00375699 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 361.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.5±27.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.16
    ACD/KOC (pH 5.5): 676.68
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 63.16
    ACD/KOC (pH 7.4): 676.61
    Polar Surface Area: 97 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 203.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-009  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  58.53
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.117E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -10.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.8903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2319  (months      )
   Biowin4 (Primary Survey Model) :   3.5548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1075
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6963
 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):  6.83E-005 Pa (5.12E-007 mm Hg)
  Log Koa (Koawin est  ): 13.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  5.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.7533 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.2
      Log Koc:  2.427 

 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 = 1.165 (BCF = 14.63)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.099E+009  hours   (1.291E+008 days)
    Half-Life from Model Lake : 3.381E+010  hours   (1.409E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       5.94e-006       2.6          1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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