ChemSpider 2D Image | N-Cyclopropyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide | C16H15NOS

N-Cyclopropyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide

  • Molecular FormulaC16H15NOS
  • Average mass269.361 Da
  • Monoisotopic mass269.087433 Da
  • ChemSpider ID1230740

More details:






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

Naphtho[1,2-b]thiophene-2-carboxamide, N-cyclopropyl-4,5-dihydro- [ACD/Index Name]
N-Cyclopropyl-4,5-dihydronaphtho[1,2-b]thiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide [ACD/IUPAC Name]
N-Cyclopropyl-4,5-dihydronaphto[1,2-b]thiophène-2-carboxamide [French] [ACD/IUPAC Name]
320424-02-0 [RN]
4,5-Dihydro-naphtho[1,2-b]thiophene-2-carboxylic acid cyclopropylamide
MFCD01569128 [MDL number]
N-cyclopropyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
N-cyclopropyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide

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

ZINC01405577 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.5±25.4 °C
    Index of Refraction: 1.675
    Molar Refractivity: 77.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 550.05
    ACD/KOC (pH 5.5): 3185.55
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 550.05
    ACD/KOC (pH 7.4): 3185.55
    Polar Surface Area: 57 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 59.5±5.0 dyne/cm
    Molar Volume: 205.1±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) =  4.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  462.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.9E-009  (Modified Grain method)
        Subcooled liquid VP: 2.39E-007 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):  0.1801
           log Kow used: 4.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.2763 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.46E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.675E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.57  (KowWin est)
      Log Kaw used:  -8.461  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.031
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9388
       Biowin2 (Non-Linear Model)     :   0.9539
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4000  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0190
       Biowin6 (MITI Non-Linear Model):   0.0249
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6531
     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):  3.19E-005 Pa (2.39E-007 mm Hg)
      Log Koa (Koawin est  ): 13.031
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0941 
           Octanol/air (Koa) model:  2.64 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.773 
           Mackay model           :  0.883 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.3524 E-12 cm3/molecule-sec
          Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.632 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3561
          Log Koc:  3.552 
    
     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 = 2.816 (BCF = 655.2)
           log Kow used: 4.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.136E+007  hours   (4.733E+005 days)
        Half-Life from Model Lake : 1.239E+008  hours   (5.163E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              59.66  percent
        Total biodegradation:        0.55  percent
        Total sludge adsorption:    59.11  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       0.00328         13.3         1000       
       Water     9.85            900          1000       
       Soil      81.5            1.8e+003     1000       
       Sediment  8.66            8.1e+003     0          
         Persistence Time: 2e+003 hr
    
    
    
    
                        

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