ChemSpider 2D Image | N-[3-Carbamoyl-4-(4-chlorophenyl)-2-thienyl]-2-methyl-3-furamide | C17H13ClN2O3S

N-[3-Carbamoyl-4-(4-chlorophenyl)-2-thienyl]-2-methyl-3-furamide

  • Molecular FormulaC17H13ClN2O3S
  • Average mass360.815 Da
  • Monoisotopic mass360.033539 Da
  • ChemSpider ID3765635

More details:

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

3-Furancarboxamide, N-[3-(aminocarbonyl)-4-(4-chlorophenyl)-2-thienyl]-2-methyl- [ACD/Index Name]
N-[3-Carbamoyl-4-(4-chlorophenyl)-2-thienyl]-2-methyl-3-furamide [ACD/IUPAC Name]
N-[3-Carbamoyl-4-(4-chlorophényl)-2-thiényl]-2-méthyl-3-furamide [French] [ACD/IUPAC Name]
N-[3-Carbamoyl-4-(4-chlorphenyl)-2-thienyl]-2-methyl-3-furamid [German] [ACD/IUPAC Name]
2-Methyl-furan-3-carboxylic acid [3-carbamoyl-4-(4-chloro-phenyl)-thiophen-2-yl]-amide
514838-19-8 [RN]
DRYWGTCKIHVYMR-UHFFFAOYSA-N
MFCD02372512
N-[3-(aminocarbonyl)-4-(4-chlorophenyl)-2-thienyl]-2-methyl-3-furamide
N-[3-(aminocarbonyl)-4-(4-chlorophenyl)thien-2-yl]-2-methyl-3-furamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40642074 [DBID]
ZINC02761002 [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: 439.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.3±28.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 314.26
    ACD/KOC (pH 5.5): 2133.83
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 314.25
    ACD/KOC (pH 7.4): 2133.82
    Polar Surface Area: 114 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 252.8±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-013  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  4.572
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -11.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.8617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0119  (months      )
   Biowin4 (Primary Survey Model) :   3.5042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0029
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7417
 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):  7.72E-009 Pa (5.79E-011 mm Hg)
  Log Koa (Koawin est  ): 15.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  389 
       Octanol/air (Koa) model:  861 
   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 =  54.1999 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.368 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    :  3506
      Log Koc:  3.545 

 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 = 2.065 (BCF = 116.1)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.104E+010  hours   (1.71E+009 days)
    Half-Life from Model Lake : 4.477E+011  hours   (1.865E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00345         4.74         1000       
   Water     9.18            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.992           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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