ChemSpider 2D Image | (+)-Australine | C8H15NO4

(+)-Australine

  • Molecular FormulaC8H15NO4
  • Average mass189.209 Da
  • Monoisotopic mass189.100113 Da
  • ChemSpider ID390992

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(+)-Australine
(1R,2R,3R,7S,7aR)-3-(Hydroxymethyl)hexahydro-1H-pyrrolizin-1,2,7-triol [German] [ACD/IUPAC Name]
(1R,2R,3R,7S,7aR)-3-(Hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,7-triol [ACD/IUPAC Name]
(1R,2R,3R,7S,7aR)-3-(Hydroxyméthyl)hexahydro-1H-pyrrolizine-1,2,7-triol [French] [ACD/IUPAC Name]
118396-02-4 [RN]
1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(hydroxymethyl)-, (1R,2R,3R,7S,7aR)- [ACD/Index Name]
Australine
(1R,2R,3R,7S,7aR)-3-Hydroxymethyl-1,2,7-trihydroxypyrrolizidine
[118396-02-4] [RN]
7α-Epialexine

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

AIDS004350 [DBID]
AIDS-004350 [DBID]
C10132 [DBID]
NSC637204 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 417.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±6.0 kJ/mol
    Flash Point: 263.5±22.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 44.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.02
    ACD/LogD (pH 5.5): -3.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.33
    Polar Surface Area: 84 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 85.4±5.0 dyne/cm
    Molar Volume: 123.5±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-008  (Modified Grain method)
    Subcooled liquid VP: 3.5E-007 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: -2.14 (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 :   5.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.797E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -11.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0871
   Biowin2 (Non-Linear Model)     :   0.9289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8045  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8600
   Biowin6 (MITI Non-Linear Model):   0.6214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 9.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.000832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.0624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6960 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.768 (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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.54E+010  hours   (6.416E+008 days)
    Half-Life from Model Lake :  1.68E+011  hours   (6.999E+009 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       4.54e-006       3.85         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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