ChemSpider 2D Image | 1-Ethyl-N-(2-furylmethyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | C18H16N2O4S

1-Ethyl-N-(2-furylmethyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide

  • Molecular FormulaC18H16N2O4S
  • Average mass356.396 Da
  • Monoisotopic mass356.083069 Da
  • ChemSpider ID1007888

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

1-Ethyl-N-(2-furylmethyl)-2-oxo-1,2-dihydrobenzo[cd]indol-6-sulfonamid [German] [ACD/IUPAC Name]
1-Ethyl-N-(2-furylmethyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide [ACD/IUPAC Name]
1-Éthyl-N-(2-furylméthyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide [French] [ACD/IUPAC Name]
benz[cd]indole-6-sulfonamide, 1-ethyl-N-(2-furanylmethyl)-1,2-dihydro-2-oxo- [ACD/Index Name]
1-ethyl-N-(furan-2-ylmethyl)-2-oxobenzo[cd]indole-6-sulfonamide
438479-37-9 [RN]
AGN-PC-0K1U7J
Benzoic acid, 4-(aminomethyl)- (9CI)
CHEMBL1510906
HMS1652N01
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/40910384 [DBID]
MLS000097689 [DBID]
SMR000015783 [DBID]
ZINC00956910 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 598.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.6±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 94.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.77
    ACD/KOC (pH 5.5): 336.14
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.74
    ACD/KOC (pH 7.4): 335.74
    Polar Surface Area: 88 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 254.1±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) =  2.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  547.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.25E-012  (Modified Grain method)
        Subcooled liquid VP: 1.69E-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):  2.918
           log Kow used: 2.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.8931 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.04E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.487E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.55  (KowWin est)
      Log Kaw used:  -11.079  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.629
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7880
       Biowin2 (Non-Linear Model)     :   0.6546
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3574  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5390  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1616
       Biowin6 (MITI Non-Linear Model):   0.0037
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5562
     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):  2.25E-007 Pa (1.69E-009 mm Hg)
      Log Koa (Koawin est  ): 13.629
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  13.3 
           Octanol/air (Koa) model:  10.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 118.5439 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.083 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.671E+004
          Log Koc:  4.669 
    
     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 = 1.264 (BCF = 18.37)
           log Kow used: 2.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.418E+009  hours   (2.258E+008 days)
        Half-Life from Model Lake : 5.911E+010  hours   (2.463E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.14  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       0.00135         2.17         1000       
       Water     15.7            900          1000       
       Soil      84.2            1.8e+003     1000       
       Sediment  0.141           8.1e+003     0          
         Persistence Time: 1.65e+003 hr
    
    
    
    
                        

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