ChemSpider 2D Image | N-(2-Furylmethyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | C16H12N2O4S

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

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID567136

More details:

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

Benz[cd]indole-6-sulfonamide, N-(2-furanylmethyl)-1,2-dihydro-2-oxo- [ACD/Index Name]
N-(2-Furylmethyl)-2-oxo-1,2-dihydrobenzo[cd]indol-6-sulfonamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide [French] [ACD/IUPAC Name]
2-Oxo-1,2-dihydro-benzo[cd]indole-6-sulfonic acid (furan-2-ylmethyl)-amide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(2-furfuryl)-2-keto-1H-benzo[cd]indole-6-sulfonamide
N-(furan-2-ylmethyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
N-(furan-2-ylmethyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
YEJMMBJHOODETL-UHFFFAOYSA-N

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

AG-690/36828051 [DBID]
BAS 00461186 [DBID]
MLS000076101 [DBID]
SMR000008956 [DBID]
ZINC02070136 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.693
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.42
ACD/KOC (pH 5.5): 246.63
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.39
ACD/KOC (pH 7.4): 246.20
Polar Surface Area: 97 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 221.5±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-012  (Modified Grain method)
    Subcooled liquid VP: 9.65E-010 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):  3.008
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.707E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8014
   Biowin2 (Non-Linear Model)     :   0.7384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1280
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5026
 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):  1.29E-007 Pa (9.65E-010 mm Hg)
  Log Koa (Koawin est  ): 15.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.3 
       Octanol/air (Koa) model:  430 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5472 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.907E+004
      Log Koc:  4.280 

 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 = 1.404 (BCF = 25.36)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.413E+011  hours   (5.886E+009 days)
    Half-Life from Model Lake : 1.541E+012  hours   (6.421E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       8.73e-005       2.24         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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