ChemSpider 2D Image | Celgosivir | C12H21NO5

Celgosivir

  • Molecular FormulaC12H21NO5
  • Average mass259.299 Da
  • Monoisotopic mass259.141968 Da
  • ChemSpider ID54737

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,6S,7S,8R,8aR)-1,7,8-Trihydroxyoctahydro-6-indolizinyl butyrate [ACD/IUPAC Name]
(1S,6S,7S,8R,8aR)-1,7,8-Trihydroxyoctahydro-6-indolizinylbutyrat [German] [ACD/IUPAC Name]
(1S,6S,7S,8R,8aR)-1,7,8-Trihydroxyoctahydroindolizin-6-yl butyrate
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate
121104-96-9 [RN]
6-O-butanoylcastanospermine
895VG117HN
Butanoic Acid (1S,6S,7S,8R,8aR)-Octahydro-1,7,8-trihydroxy-6-indolizinyl Ester
Butanoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester [ACD/Index Name]
Butyrate de (1S,6S,7S,8R,8aR)-1,7,8-trihydroxyoctahydro-6-indolizinyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7608 [DBID]
AIDS000245 [DBID]
AIDS-000245 [DBID]
MBI-3253 [DBID]
MDL 28574 [DBID]
MDL-28574 [DBID]
MX-3253 [DBID]
VIR-222 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 422.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±6.0 kJ/mol
    Flash Point: 209.6±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 63.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.82
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.03
    ACD/LogD (pH 7.4): -0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.81
    Polar Surface Area: 90 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 194.7±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  1e+006
       log Kow used: -0.86 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.779E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -12.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0692
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9915  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9037
   Biowin6 (MITI Non-Linear Model):   0.6455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1410
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.27E-006 Pa (3.95E-008 mm Hg)
  Log Koa (Koawin est  ): 11.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8033 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.455E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.097  years  
  Kb Half-Life at pH 7:     150.970  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.569E+011  hours   (6.536E+009 days)
    Half-Life from Model Lake : 1.711E+012  hours   (7.13E+010 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       3.61e-006       3.39         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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