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Search term: MF = 'C_{15}H_{14}N_{2}O_{5}S'
ChemSpider 2D Image | N-[(1-Methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]-beta-alanine | C15H14N2O5S

N-[(1-Methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]-β-alanine

  • Molecular FormulaC15H14N2O5S
  • Average mass334.347 Da
  • Monoisotopic mass334.062347 Da
  • ChemSpider ID933738

More details:

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

N-[(1-Methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]-β-alanin [German] [ACD/IUPAC Name]
N-[(1-Methyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]-β-alanine [ACD/IUPAC Name]
N-[(1-Méthyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[(1,2-dihydro-1-methyl-2-oxobenz[cd]indol-6-yl)sulfonyl]- [ACD/Index Name]
3-(1-methyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamido)propanoic acid
3-(1-Methyl-2-oxo-1,2-dihydro-benzo[cd]indole-6-sulfonylamino)-propionic acid
3-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]propanoic acid
794552-37-7 [RN]
AC1LM1XB
AGN-PC-0K0G8H
More...

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

AQ-390/42297097 [DBID]
BAS 09620449 [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: 647.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.4±3.0 kJ/mol
    Flash Point: 345.6±34.3 °C
    Index of Refraction: 1.681
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.88
    ACD/LogD (pH 7.4): -2.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 69.6±3.0 dyne/cm
    Molar Volume: 220.7±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  142.8
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1918.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.486E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -15.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.8314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1656
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0498
 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):  7.53E-008 Pa (5.65E-010 mm Hg)
  Log Koa (Koawin est  ): 15.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.8 
       Octanol/air (Koa) model:  1.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8479 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  190.7
      Log Koc:  2.280 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.695E+013  hours   (2.373E+012 days)
    Half-Life from Model Lake : 6.212E+014  hours   (2.588E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.1e-006        14.4         1000       
   Water     36.4            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 597 hr

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