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Search term: MF = 'C_{20}H_{18}N_{2}O_{2}S'
ChemSpider 2D Image | 2-(1-Naphthoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C20H18N2O2S

2-(1-Naphthoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC20H18N2O2S
  • Average mass350.434 Da
  • Monoisotopic mass350.108887 Da
  • ChemSpider ID1319727

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2-(1-Naphthoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-(1-Naphthoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-(1-Naphtoylamino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-[(1-naphthalenylcarbonyl)amino]- [ACD/Index Name]
2-(naphthalene-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-(naphthylcarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-[(naphthalen-1-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(Naphthalene-1-carbonyl)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
313662-66-7 [RN]
AC1LVFJV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01927681 [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: 462.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.5±28.7 °C
    Index of Refraction: 1.730
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1104.74
    ACD/KOC (pH 5.5): 5247.65
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1104.73
    ACD/KOC (pH 7.4): 5247.62
    Polar Surface Area: 100 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 257.4±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  1.064
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1104
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1666  (months      )
   Biowin4 (Primary Survey Model) :   3.6159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0916
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4513
 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):  3.07E-009 Pa (2.3E-011 mm Hg)
  Log Koa (Koawin est  ): 16.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  978 
       Octanol/air (Koa) model:  3.86E+003 
   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 = 194.2902 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8047
      Log Koc:  3.906 

 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 = 2.692 (BCF = 492.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.747E+010  hours   (1.145E+009 days)
    Half-Life from Model Lake : 2.997E+011  hours   (1.249E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0092          1.32         1000       
   Water     9.01            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  7.21            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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