ChemSpider 2D Image | N-[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]-2-furamide | C14H9N3O4S

N-[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]-2-furamide

  • Molecular FormulaC14H9N3O4S
  • Average mass315.304 Da
  • Monoisotopic mass315.031372 Da
  • ChemSpider ID641105

More details:

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

2-Furancarboxamide, N-[4-(3-nitrophenyl)-2-thiazolyl]- [ACD/Index Name]
N-[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]-2-furamide [ACD/IUPAC Name]
N-[4-(3-Nitrophényl)-1,3-thiazol-2-yl]-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-[4-(3-nitrophenyl)(1,3-thiazol-2-yl)]carboxamide
313404-12-5 [RN]
AC1LECD4
AGN-PC-0JVMUQ
AKOS001078412
c14h9n3o4s
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00149029 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.691
    Molar Refractivity: 80.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 44.90
    ACD/KOC (pH 5.5): 509.39
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 4.44
    ACD/KOC (pH 7.4): 50.37
    Polar Surface Area: 129 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 68.6±3.0 dyne/cm
    Molar Volume: 210.9±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-011  (Modified Grain method)
    Subcooled liquid VP: 6.98E-009 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):  8.244
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -13.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5025
   Biowin2 (Non-Linear Model)     :   0.2165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2211
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7093
 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):  9.31E-007 Pa (6.98E-009 mm Hg)
  Log Koa (Koawin est  ): 17.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22 
       Octanol/air (Koa) model:  3.23E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1528 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4650
      Log Koc:  3.667 

 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 = 1.728 (BCF = 53.49)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.953E+012  hours   (1.647E+011 days)
    Half-Life from Model Lake : 4.312E+013  hours   (1.797E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       3.75e-007       6.73         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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