ChemSpider 2D Image | 2'-Deamino-2'-hydroxyparomamine | C12H24N2O8

2'-Deamino-2'-hydroxyparomamine

  • Molecular FormulaC12H24N2O8
  • Average mass324.328 Da
  • Monoisotopic mass324.153259 Da
  • ChemSpider ID8886432

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2R,3S,4R,6S)-4,6-Diamino-2,3-dihydroxycyclohexyl α-D-glucopyranoside [ACD/IUPAC Name]
(1R,2R,3S,4R,6S)-4,6-Diamino-2,3-dihydroxycyclohexyl-α-D-glucopyranosid [German] [ACD/IUPAC Name]
2'-Deamino-2'-hydroxyparomamine
α-D-Glucopyranoside de (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl [ACD/Index Name]
4-O-(α-D-glucopyranosyl)-2-deoxystreptamine
4-O-(α-D-glucosyl)-2-deoxystreptamine
  • Miscellaneous

    • Chemical Class:

      An amino cyclitol glycoside that is 4<stereo>alpha</stereo>,6<stereo>alpha</stereo>-diaminocyclohexane-1<stereo>beta</stereo>,2<stereo>alpha</stereo>,3<stereo>beta</stereo>-triol (2-deoxystreptamine) in which the <ital>pro</ital>-<stereo>R</stereo> hydroxy group is substituted by an <stereo>alpha</stereo>-<stereo>D</stereo>-glucosyl residue. ChEBI CHEBI:65075
      An amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) ; in which the pro-R hydroxy group is substituted by an alpha-D-glucosyl residue. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65075
      An amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) in which the pro-R hydroxy group is substituted by an alpha-D-glucosyl residue. ChEBI CHEBI:65075

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

Density: 1.6±0.1 g/cm3
Boiling Point: 595.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 313.8±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 73.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 10
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -4.54
ACD/LogD (pH 5.5): -8.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 100.7±5.0 dyne/cm
Molar Volume: 200.0±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) =  -5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-015  (Modified Grain method)
    Subcooled liquid VP: 2.81E-013 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: -5.40 (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 :   4.01E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.932E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.40  (KowWin est)
  Log Kaw used:  -22.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1585
   Biowin2 (Non-Linear Model)     :   0.6156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4738  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9772
   Biowin6 (MITI Non-Linear Model):   0.0976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7732
 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):  3.75E-011 Pa (2.81E-013 mm Hg)
  Log Koa (Koawin est  ): 17.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E+004 
       Octanol/air (Koa) model:  5.96E+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 = 198.7692 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 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: -5.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.629E+021  hours   (1.096E+020 days)
    Half-Life from Model Lake : 2.868E+022  hours   (1.195E+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       7.09e-011       1.29         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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