ChemSpider 2D Image | N-(4-Chloro-3-nitrophenyl)-5-nitro-2-furamide | C11H6ClN3O6

N-(4-Chloro-3-nitrophenyl)-5-nitro-2-furamide

  • Molecular FormulaC11H6ClN3O6
  • Average mass311.635 Da
  • Monoisotopic mass310.994507 Da
  • ChemSpider ID1439209

More details:

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

2-Furancarboxamide, N-(4-chloro-3-nitrophenyl)-5-nitro- [ACD/Index Name]
N-(4-Chlor-3-nitrophenyl)-5-nitro-2-furamid [German] [ACD/IUPAC Name]
N-(4-Chloro-3-nitrophenyl)-5-nitro-2-furamide [ACD/IUPAC Name]
N-(4-Chloro-3-nitrophényl)-5-nitro-2-furamide [French] [ACD/IUPAC Name]
N-(4-chloro-3-nitrophenyl)-5-nitrofuran-2-carboxamide
349097-14-9 [RN]
5-Nitro-furan-2-carboxylic acid (4-chloro-3-nitro-phenyl)-amide

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

ZINC02223038 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 388.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.8±27.9 °C
    Index of Refraction: 1.687
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.19
    ACD/KOC (pH 5.5): 506.95
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.11
    ACD/KOC (pH 7.4): 505.92
    Polar Surface Area: 134 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 74.0±3.0 dyne/cm
    Molar Volume: 186.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-010  (Modified Grain method)
    Subcooled liquid VP: 5.39E-008 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):  16.7
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0168
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9105  (months      )
   Biowin4 (Primary Survey Model) :   3.2214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4163
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0393
 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):  7.19E-006 Pa (5.39E-008 mm Hg)
  Log Koa (Koawin est  ): 15.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5427 E-12 cm3/molecule-sec
      Half-Life =     3.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  432.9
      Log Koc:  2.636 

 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 = 1.471 (BCF = 29.6)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.33E+010  hours   (3.054E+009 days)
    Half-Life from Model Lake : 7.997E+011  hours   (3.332E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.74e-006       72.5         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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