ChemSpider 2D Image | 6-Acetamido-6-deoxycastanospermine | C10H18N2O4

6-Acetamido-6-deoxycastanospermine

  • Molecular FormulaC10H18N2O4
  • Average mass230.261 Da
  • Monoisotopic mass230.126663 Da
  • ChemSpider ID8013235

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

134100-29-1 [RN]
6-Acetamido-6-deoxycastanospermine
6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE
Acetamide, N-[(1S,6S,7R,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl]- [ACD/Index Name]
N-[(1S,6S,7R,8R,8aR)-1,7,8-Trihydroxyoctahydro-6-indolizinyl]acetamid [German] [ACD/IUPAC Name]
N-[(1S,6S,7R,8R,8aR)-1,7,8-Trihydroxyoctahydro-6-indolizinyl]acetamide [ACD/IUPAC Name]
N-[(1S,6S,7R,8R,8aR)-1,7,8-Trihydroxyoctahydro-6-indolizinyl]acétamide [French] [ACD/IUPAC Name]
GC2
MFCD02094179 [MDL number]
N-(1S,6S,7R,8R,8aR)-Octahydro-1,7,8-trihydroxy-6-indolizinyl-acetamide
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 528.7±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±6.0 kJ/mol
    Flash Point: 273.5±29.8 °C
    Index of Refraction: 1.606
    Molar Refractivity: 56.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.14
    ACD/LogD (pH 5.5): -2.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.69
    Polar Surface Area: 93 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 69.4±5.0 dyne/cm
    Molar Volume: 163.6±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) =  -2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-011  (Modified Grain method)
    Subcooled liquid VP: 1.26E-009 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):  4.55e+005
       log Kow used: -2.91 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.91  (KowWin est)
  Log Kaw used:  -16.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1190
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8213  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6741
   Biowin6 (MITI Non-Linear Model):   0.2726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6507
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 13.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0707 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -2.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.863E+015  hours   (7.761E+013 days)
    Half-Life from Model Lake : 2.032E+016  hours   (8.466E+014 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       9.9e-009        2.95         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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