ChemSpider 2D Image | (2R,3S,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 2-amino-4-{(Z)-[amino(carboxy)methylene]amino}-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranoside | C14H25N3O9

(2R,3S,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 2-amino-4-{(Z)-[amino(carboxy)methylene]amino}-2,3,4,6-tetradeoxy-α-D-arabino-hexopyranoside

  • Molecular FormulaC14H25N3O9
  • Average mass379.363 Da
  • Monoisotopic mass379.159088 Da
  • ChemSpider ID58676
  • defined stereocentres - 8 of 10 defined stereocentres


More details:






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

(2R,3S,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 2-amino-4-{(Z)-[amino(carboxy)methylene]amino}-2,3,4,6-tetradeoxy-α-D-arabino-hexopyranoside [ACD/IUPAC Name]
(2R,3S,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl-2-amino-4-{(Z)-[amino(carboxy)methylen]amino}-2,3,4,6-tetradesoxy-α-D-arabino-hexopyranosid [German] [ACD/IUPAC Name]
2-Amino-4-{(Z)-[amino(carboxy)méthylène]amino}-2,3,4,6-tétradésoxy-α-D-arabino-hexopyranoside de (2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyle [French] [ACD/IUPAC Name]
α-D-arabino-Hexopyranoside, (2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-4-[[(1Z)-aminocarboxymethylene]amino]-2,3,4,6-tetradeoxy- [ACD/Index Name]
{N'-[(2R,3S,5S,6R)-5-AMINO-2-METHYL-6-{[(2R,3S,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY}OXAN-3-YL]CARBAMIMIDOYL}FORMIC ACID
101651-86-9 [RN]
11030-24-3 [RN]
19408-46-9 [RN]
78822-08-9 [RN]
D-chiro-Inositol, 3-O-(2-amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-α-D-arabino-hexopyranosyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS072602 [DBID]
AIDS-072602 [DBID]
BRN 1403823 [DBID]
NSC100858 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 628.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 333.7±34.3 °C
Index of Refraction: 1.738
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -5.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 88.6±7.0 dyne/cm
Molar Volume: 192.3±7.0 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) =  -5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-018  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  1e+006
       log Kow used: -5.66 (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 :   1.07E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.992E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.66  (KowWin est)
  Log Kaw used:  -26.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8924
   Biowin2 (Non-Linear Model)     :   0.1307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5324  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3570  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7512
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5444
 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):  2.51E-013 Pa (1.88E-015 mm Hg)
  Log Koa (Koawin est  ): 20.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+007 
       Octanol/air (Koa) model:  1.23E+008 
   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 = 167.5870 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 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: -5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+025  hours   (4.441E+023 days)
    Half-Life from Model Lake : 1.163E+026  hours   (4.844E+024 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       3.33e-012       1.53         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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