ChemSpider 2D Image | L-691121 Free Base | C22H24N4O5S

L-691121 Free Base

  • Molecular FormulaC22H24N4O5S
  • Average mass456.515 Da
  • Monoisotopic mass456.146729 Da
  • ChemSpider ID140678

More details:

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

136075-61-1 [RN]
L-691121 Free Base
Methanesulfonamide, N-(1'-(2-(2,1,3-benzoxadiazol-5-yl)ethyl)-3,4-dihydro-4-oxospiro(2H-1-benzopyran-2,4'-piperidin)-6-yl)-
Methanesulfonamide, N-(1'-(2-(5-benzofurazanyl)ethyl)-3,4-dihydro-4-oxospiro(2H-1-benzopyran-2,4'-piperidin)-6-yl)-
Methanesulfonamide, N-[1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,4-dihydro-4-oxospiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]- [ACD/Index Name]
N-(1'-(2-(5-Benzofurazanyl)ethyl)-3,4-dihydro-4-oxospiro(2H-1-benzopyran-2,4'-piperidin)-6-yl)methanesulfonamide
N-{1'-[2-(2,1,3-Benzoxadiazol-5-yl)ethyl]-4-oxo-3,4-dihydrospiro[chromene-2,4'-piperidin]-6-yl}methanesulfonamide [ACD/IUPAC Name]
N-{1'-[2-(2,1,3-Benzoxadiazol-5-yl)éthyl]-4-oxo-3,4-dihydrospiro[chromene-2,4'-piperidin]-6-yl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{1'-[2-(2,1,3-Benzoxadiazol-5-yl)ethyl]-4-oxo-3,4-dihydrospiro[chromene-2,4'-piperidin]-6-yl}methansulfonamid [German] [ACD/IUPAC Name]
3,4-Dihydro-1'-(2-(benzofurazan-5-yl)ethyl)-6-methanesulfonamidospiro((2H)-1-benzopyran-2,4'-piperidin)-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YZC4LVT590 [DBID]
L 691121 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 649.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.8±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 3.51
ACD/KOC (pH 7.4): 33.98
Polar Surface Area: 123 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 312.6±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-014  (Modified Grain method)
    Subcooled liquid VP: 3.33E-011 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):  304.4
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25739 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -15.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1448
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6472  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4080
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5044
 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):  4.44E-009 Pa (3.33E-011 mm Hg)
  Log Koa (Koawin est  ): 17.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  676 
       Octanol/air (Koa) model:  2.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.4696 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.966 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.685000 E-17 cm3/molecule-sec
      Half-Life =     0.680 Days (at 7E11 mol/cm3)
      Half-Life =     16.323 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4570
      Log Koc:  3.660 

 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 = 0.794 (BCF = 6.217)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.929E+013  hours   (2.47E+012 days)
    Half-Life from Model Lake : 6.468E+014  hours   (2.695E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       4.95e-006       0.792        1000       
   Water     25              4.32e+003    1000       
   Soil      74.9            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.85e+003 hr

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