ChemSpider 2D Image | Mannopine | C11H22N2O8

Mannopine

  • Molecular FormulaC11H22N2O8
  • Average mass310.301 Da
  • Monoisotopic mass310.137604 Da
  • ChemSpider ID108717

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-5-Amino-5-oxo-2-{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino}pentanoic acid [ACD/IUPAC Name]
(2S)-5-Amino-5-oxo-2-{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino}pentansäure [German] [ACD/IUPAC Name]
87084-52-4 [RN]
Acide (2S)-5-amino-5-oxo-2-{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino}pentanoïque [French] [ACD/IUPAC Name]
D-Mannitol, 1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-1-deoxy- [ACD/Index Name]
Mannopine
(2S)-5-amino-5-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
(2S)-4-CARBAMOYL-2-{[(2R,3R,4R,5R)-2,3,4,5,6-PENTAHYDROXYHEXYL]AMINO}BUTANOIC ACID
N-1-(D-mannityl)-L-glutamine
1-{[(1S)-4-amino-1-carboxy-4-oxobutyl]amino}-1-deoxy-D-mannitol
More...
  • Miscellaneous

    • Chemical Class:

      A hexitol derivative that is <stereo>D</stereo>-mannitol in which the hydroxy group at position 1 is replaced by the <locant>alpha</locant>-amino group of <stereo>L</stereo>-glutamine. It is produced in crown gall tumours induced in a wide range of dicotyledenous plants by <ital>Agrobacterium tumefaciens</ital>. ChEBI CHEBI:80662
      A hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced ; in crown gall tumours induced in a wide range of dicotyledenous plants by Agrobacterium tumefaciens. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80662
      A hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced in crown gall tumours induced in a wide range of di cotyledenous plants by Agrobacterium tumefaciens. ChEBI CHEBI:80662

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

Density: 1.5±0.1 g/cm3
Boiling Point: 797.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.2±6.0 kJ/mol
Flash Point: 436.3±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -4.08
ACD/LogD (pH 5.5): -6.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 88.1±3.0 dyne/cm
Molar Volume: 203.8±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) =  -6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-019  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  5.949e+005
       log Kow used: -6.00 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.00  (KowWin est)
  Log Kaw used:  -23.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8301
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6481  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6816  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8801
   Biowin6 (MITI Non-Linear Model):   0.8239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5708
 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):  1.88E-013 Pa (1.41E-015 mm Hg)
  Log Koa (Koawin est  ): 17.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+007 
       Octanol/air (Koa) model:  3.37E+004 
   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 = 144.0010 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 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 = 0.500 (BCF = 3.162)
       log Kow used: -6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.794E+021  hours   (2.414E+020 days)
    Half-Life from Model Lake : 6.321E+022  hours   (2.634E+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       1.06e-008       1.78         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


Advertisement