ChemSpider 2D Image | trehazolin | C13H22N2O10

trehazolin

  • Molecular FormulaC13H22N2O10
  • Average mass366.321 Da
  • Monoisotopic mass366.127441 Da
  • ChemSpider ID2339325

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

N-[(3aR,4R,5S,6S,6aS)-4,5,6-Trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-yl]-α-D-glucopyranosylamin [German] [ACD/IUPAC Name]
N-[(3aR,4R,5S,6S,6aS)-4,5,6-Trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-yl]-α-D-glucopyranosylamine [ACD/IUPAC Name]
N-[(3aR,4R,5S,6S,6aS)-4,5,6-Trihydroxy-4-(hydroxyméthyl)-4,5,6,6a-tétrahydro-3aH-cyclopenta[d][1,3]oxazol-2-yl]-α-D-glucopyranosylamine [French] [ACD/IUPAC Name]
Trehalostatin
trehazolin
α-D-Glucopyranosylamine, N-[(3aR,4R,5S,6S,6aS)-3a,5,6,6a-tetrahydro-4,5,6-trihydroxy-4-(hydroxymethyl)-4H-cyclopent[d]oxazol-2-yl]- [ACD/Index Name]
132729-37-4 [RN]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 767.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.5±6.0 kJ/mol
Flash Point: 418.1±32.9 °C
Index of Refraction: 1.826
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -3.09
ACD/LogD (pH 5.5): -3.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 113.5±7.0 dyne/cm
Molar Volume: 162.4±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) =  -5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-018  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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: -5.24 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.24  (KowWin est)
  Log Kaw used:  -22.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1530
   Biowin2 (Non-Linear Model)     :   0.6175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2886  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0302
   Biowin6 (MITI Non-Linear Model):   0.2621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5810
 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):  1.6E-013 Pa (1.2E-015 mm Hg)
  Log Koa (Koawin est  ): 17.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+007 
       Octanol/air (Koa) model:  3.47E+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 = 302.5869 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.451 Min
   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    :  11.22
      Log Koc:  1.050 

 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: -5.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+021  hours   (4.683E+019 days)
    Half-Life from Model Lake : 1.226E+022  hours   (5.109E+020 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       4.94e-008       0.848        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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