ChemSpider 2D Image | 3-(4-Methyl-9H-beta-carbolin-1-yl)-3-oxopropyl 6-deoxy-alpha-L-mannopyranoside | C21H24N2O6

3-(4-Methyl-9H-β-carbolin-1-yl)-3-oxopropyl 6-deoxy-α-L-mannopyranoside

  • Molecular FormulaC21H24N2O6
  • Average mass400.425 Da
  • Monoisotopic mass400.163422 Da
  • ChemSpider ID139695

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-Propanone, 3-((6-deoxy-α-L-mannopyranosyl)oxy)-1-(4-methyl-9H-pyrido(3,4-b)indol-1-yl)-
1-Propanone, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-1-(4-methyl-9H-pyrido[3,4-b]indol-1-yl)- [ACD/Index Name]
3-(4-Methyl-9H-β-carbolin-1-yl)-3-oxopropyl 6-deoxy-α-L-mannopyranoside [ACD/IUPAC Name]
3-(4-Methyl-9H-β-carbolin-1-yl)-3-oxopropyl-6-desoxy-α-L-mannopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-α-L-mannopyranoside de 3-(4-méthyl-9H-β-carbolin-1-yl)-3-oxopropyle [French] [ACD/IUPAC Name]
152752-60-8 [RN]
Oxopropaline E

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 375.0±31.5 °C
Index of Refraction: 1.686
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.47
ACD/KOC (pH 5.5): 322.65
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.53
ACD/KOC (pH 7.4): 323.57
Polar Surface Area: 125 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 77.7±5.0 dyne/cm
Molar Volume: 278.3±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-017  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  9.243
       log Kow used: 1.65 (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 :   7.40E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -21.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0116
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1778
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0120
 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):  1.16E-012 Pa (8.7E-015 mm Hg)
  Log Koa (Koawin est  ): 23.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+006 
       Octanol/air (Koa) model:  3.62E+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 = 231.4807 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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 = -0.271 (BCF = 0.5359)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.583E+020  hours   (6.597E+018 days)
    Half-Life from Model Lake : 1.727E+021  hours   (7.197E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.46e-008       1.11         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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