ChemSpider 2D Image | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)-2-furamide | C20H15N3O4S

N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)-2-furamide

  • Molecular FormulaC20H15N3O4S
  • Average mass393.416 Da
  • Monoisotopic mass393.078339 Da
  • ChemSpider ID1110900

More details:

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

2-Furancarboxamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-5-(2-nitrophenyl)- [ACD/Index Name]
N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)-2-furamide [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-5-(2-nitrophényl)-2-furamide [French] [ACD/IUPAC Name]
462097-64-9 [RN]
5-(2-Nitro-phenyl)-furan-2-carboxylic acid (3-cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-amide
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-5-(2-nitrophenyl)-2-furamide
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide

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

MLS000575749 [DBID]
SMR000196785 [DBID]
ZINC01156233 [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: 545.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.9±30.1 °C
    Index of Refraction: 1.685
    Molar Refractivity: 102.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1173.53
    ACD/KOC (pH 5.5): 5429.36
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 341.84
    ACD/KOC (pH 7.4): 1581.55
    Polar Surface Area: 140 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 76.1±5.0 dyne/cm
    Molar Volume: 269.2±5.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-014  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.7705
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.003 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -10.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7724
   Biowin2 (Non-Linear Model)     :   0.9046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0236  (months      )
   Biowin4 (Primary Survey Model) :   3.3120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3194
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9985
 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):  2.31E-009 Pa (1.73E-011 mm Hg)
  Log Koa (Koawin est  ): 14.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+003 
       Octanol/air (Koa) model:  74 
   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 = 162.4789 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   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    :  9.739E+004
      Log Koc:  4.989 

 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 = 1.991 (BCF = 98.03)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.519E+009  hours   (1.883E+008 days)
    Half-Life from Model Lake : 4.929E+010  hours   (2.054E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0243          1.11         1000       
   Water     13.1            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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