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ChemSpider 2D Image | (1S,2R,4S,6R)-2-Amino-4,6-dihydroxycyclohexyl dihydrogen phosphate | C6H14NO6P

(1S,2R,4S,6R)-2-Amino-4,6-dihydroxycyclohexyl dihydrogen phosphate

  • Molecular FormulaC6H14NO6P
  • Average mass227.152 Da
  • Monoisotopic mass227.055878 Da
  • ChemSpider ID8664867
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S,2R,4S,6R)-2-Amino-4,6-dihydroxycyclohexyl dihydrogen phosphate [ACD/IUPAC Name]
(1S,2R,4S,6R)-2-Amino-4,6-dihydroxycyclohexyldihydrogenphosphat [German] [ACD/IUPAC Name]
1,2,4-Cyclohexanetriol, 6-amino-, 1-(dihydrogen phosphate), (1S,2R,4S,6R)- [ACD/Index Name]
Dihydrogénophosphate de (1S,2R,4S,6R)-2-amino-4,6-dihydroxycyclohexyle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 501.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 257.2±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 45.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -2.75
ACD/LogD (pH 5.5): -5.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 86.6±5.0 dyne/cm
Molar Volume: 138.3±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) =  -2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  1e+006
       log Kow used: -2.66 (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 :   6.08E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.66  (KowWin est)
  Log Kaw used:  -19.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1107
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0416  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8222  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4811
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1967
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 16.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  2.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3951 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 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    :  187
      Log Koc:  2.272 

 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: -2.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.451E+018  hours   (6.047E+016 days)
    Half-Life from Model Lake : 1.583E+019  hours   (6.597E+017 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       9.29e-012       1.94         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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