ChemSpider 2D Image | slagenin A | C11H13BrN4O4

slagenin A

  • Molecular FormulaC11H13BrN4O4
  • Average mass345.149 Da
  • Monoisotopic mass344.012024 Da
  • ChemSpider ID9546288

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Pyrrole-2-carboxamide, 4-bromo-N-[[(3aR,5R,6aR)-hexahydro-6a-hydroxy-2-oxo-1H-furo[2,3-d]imidazol-5-yl]methyl]- [ACD/Index Name]
4-Brom-N-{[(3aR,5R,6aR)-6a-hydroxy-2-oxohexahydro-1H-furo[2,3-d]imidazol-5-yl]methyl}-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
4-Bromo-N-{[(3aR,5R,6aR)-6a-hydroxy-2-oxohexahydro-1H-furo[2,3-d]imidazol-5-yl]methyl}-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
4-Bromo-N-{[(3aR,5R,6aR)-6a-hydroxy-2-oxohexahydro-1H-furo[2,3-d]imidazol-5-yl]méthyl}-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
slagenin A

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

Density: 1.8±0.1 g/cm3
Boiling Point: 777.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 424.1±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.83
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.82
Polar Surface Area: 115 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 194.6±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-014  (Modified Grain method)
    Subcooled liquid VP: 3.69E-012 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):  211
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -22.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1517
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0254  (months      )
   Biowin4 (Primary Survey Model) :   3.2385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1583
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5293
 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):  4.92E-010 Pa (3.69E-012 mm Hg)
  Log Koa (Koawin est  ): 22.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E+003 
       Octanol/air (Koa) model:  1.74E+010 
   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 = 165.2456 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  10
      Log Koc:  1.000 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+021  hours   (7.91E+019 days)
    Half-Life from Model Lake : 2.071E+022  hours   (8.629E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.5e-012        1.55         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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