ChemSpider 2D Image | Calystegine B2 | C7H13NO4

Calystegine B2

  • Molecular FormulaC7H13NO4
  • Average mass175.182 Da
  • Monoisotopic mass175.084457 Da
  • ChemSpider ID110826

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,3R,4S,5R)-8-Azabicyclo[3.2.1]octan-1,2,3,4-tetrol [German] [ACD/IUPAC Name]
(1R,2S,3R,4S,5R)-8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol [ACD/IUPAC Name]
(1R,2S,3R,4S,5R)-8-Azabicyclo[3.2.1]octane-1,2,3,4-tétrol [French] [ACD/IUPAC Name]
127414-85-1 [RN]
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2S,3R,4S,5R)- [ACD/Index Name]
Calystegine B2
(+)-CALYSTEGINE B2
(1R,2S,3R,4S,5R)-1234-tetrahydroxynortropane
(1R,2S,3R,4S,5R)-8-Azabicyclo[3.2.1]octane-1,2,3,4-tetraol
(2-endo,3-exo,4-endo)-8-Azabicyclo(3.2.1)octane-1,2,3,4-tetrol
More...

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

nchembio.81-comp14 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 341.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±6.0 kJ/mol
    Flash Point: 179.2±18.5 °C
    Index of Refraction: 1.715
    Molar Refractivity: 39.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: -1.07
    ACD/LogD (pH 5.5): -3.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.26
    Polar Surface Area: 93 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 88.4±3.0 dyne/cm
    Molar Volume: 101.7±3.0 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) =  -2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-008  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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: -2.25 (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 :   4.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.25  (KowWin est)
  Log Kaw used:  -10.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1102
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8645
   Biowin6 (MITI Non-Linear Model):   0.6342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9952
 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):  9.63E-005 Pa (7.22E-007 mm Hg)
  Log Koa (Koawin est  ): 8.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  7.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  0.00564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0092 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.622 (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: -2.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.628E+009  hours   (6.783E+007 days)
    Half-Life from Model Lake : 1.776E+010  hours   (7.4E+008 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       2.57e-005       3.21         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


    Advertisement