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Search term: MF = 'C_{15}H_{13}NO_{5}S'
ChemSpider 2D Image | N-(Dibenzo[b,d]furan-2-ylsulfonyl)-N-methylglycine | C15H13NO5S

N-(Dibenzo[b,d]furan-2-ylsulfonyl)-N-methylglycine

  • Molecular FormulaC15H13NO5S
  • Average mass319.332 Da
  • Monoisotopic mass319.051453 Da
  • ChemSpider ID510655

More details:

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

Glycine, N-(2-dibenzofuranylsulfonyl)-N-methyl- [ACD/Index Name]
N-(Dibenzo[b,d]furan-2-ylsulfonyl)-N-methylglycin [German] [ACD/IUPAC Name]
N-(Dibenzo[b,d]furan-2-ylsulfonyl)-N-methylglycine [ACD/IUPAC Name]
N-(Dibenzo[b,d]furan-2-ylsulfonyl)-N-méthylglycine [French] [ACD/IUPAC Name]
[(Dibenzo[b,d]furan-2-ylsulfonyl)(methyl)amino]acetic acid
[(Dibenzofuran-2-sulfonyl)-methyl-amino]-acetic acid
2-(N-methyldibenzo[b,d]furan-2-sulfonamido)acetic acid
2-[(dibenzo[b,d]furan-2-ylsulfonyl)methylamino]acetic acid
2-[dibenzofuran-2-ylsulfonyl(methyl)amino]acetic acid
299921-11-2 [RN]
More...

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

BAS 04849330 [DBID]
EU-0052268 [DBID]
TimTec1_007849 [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: 555.7±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 289.9±31.8 °C
Index of Refraction: 1.686
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.92
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 217.1±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-008 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):  34.08
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.18 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 :   2.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -9.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6682
   Biowin2 (Non-Linear Model)     :   0.2926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8581  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0506
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3013
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 11.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5822 E-12 cm3/molecule-sec
      Half-Life =     1.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1776
      Log Koc:  3.249 

 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: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.645E+008  hours   (1.519E+007 days)
    Half-Life from Model Lake : 3.977E+009  hours   (1.657E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00389         26.8         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 711 hr

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