ChemSpider 2D Image | altemicidin | C13H20N4O7S

altemicidin

  • Molecular FormulaC13H20N4O7S
  • Average mass376.385 Da
  • Monoisotopic mass376.105255 Da
  • ChemSpider ID140307
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4aR,6S,7R,7aS)-6-Hydroxy-2-méthyl-7-({[(2-sulfamoylacétyl)amino]oxy}carbonyl)-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-4-carboxamide [French] [ACD/IUPAC Name]
(4aR,6S,7R,7aS)-6-Hydroxy-2-methyl-7-({[(sulfamoylacetyl)amino]oxy}carbonyl)-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4-carboxamid [German] [ACD/IUPAC Name]
(4aR,6S,7R,7aS)-6-Hydroxy-2-methyl-7-({[(sulfamoylacetyl)amino]oxy}carbonyl)-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-4-carboxamide [ACD/IUPAC Name]
1H-Cyclopenta[c]pyridine-4-carboxamide, 7-[[[[2-(aminosulfonyl)acetyl]amino]oxy]carbonyl]-2,4a,5,6,7,7a-hexahydro-6-hydroxy-2-methyl-, (4aR,6S,7R,7aS)- [ACD/Index Name]
altemicidin [Wiki]
125399-82-8 [RN]
1H-2-Pyrindine-7-carboxylic acid, 2,4a,5,6,7,7a-hexahydro-4-(aminocarbonyl)-7-(((aminosulfonyl)acetyl)amino)-6-hydroxy-2-methyl-, (4aR-(4a-α,6-β,7-β,7a-α))-
Artemicidin
Artemicidine

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

BRN 4769528 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.82
ACD/LogD (pH 5.5): -2.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 191 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 243.2±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) =  -3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-017  (Modified Grain method)
    Subcooled liquid VP: 6.54E-015 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):  1.476e+004
       log Kow used: -3.39 (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:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.422E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.39  (KowWin est)
  Log Kaw used:  -23.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7320
   Biowin2 (Non-Linear Model)     :   0.3209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2184  (months      )
   Biowin4 (Primary Survey Model) :   3.3516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0594
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8832
 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):  8.72E-013 Pa (6.54E-015 mm Hg)
  Log Koa (Koawin est  ): 19.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+006 
       Octanol/air (Koa) model:  1.28E+007 
   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 = 121.5517 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  13.17
      Log Koc:  1.120 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.792E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.835  hours  
  Kb Half-Life at pH 7:       1.181  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.947E+021  hours   (2.478E+020 days)
    Half-Life from Model Lake : 6.488E+022  hours   (2.703E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.01e-010       1.94         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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