ChemSpider 2D Image | (1R,2R,3R,4S,5R)-4-Amino-5-[(R)-methylsulfinyl]-1,2,3-cyclopentanetriol | C6H13NO4S

(1R,2R,3R,4S,5R)-4-Amino-5-[(R)-methylsulfinyl]-1,2,3-cyclopentanetriol

  • Molecular FormulaC6H13NO4S
  • Average mass195.237 Da
  • Monoisotopic mass195.056534 Da
  • ChemSpider ID7851289

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,3R,4S,5R)-4-Amino-5-[(R)-methylsulfinyl]-1,2,3-cyclopentanetriol [ACD/IUPAC Name]
(1R,2R,3R,4S,5R)-4-Amino-5-[(R)-méthylsulfinyl]-1,2,3-cyclopentanetriol [French] [ACD/IUPAC Name]
(1R,2R,3R,4S,5R)-4-Amino-5-[(R)-methylsulfinyl]-1,2,3-cyclopentantriol [German] [ACD/IUPAC Name]
(1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol
1,2,3-Cyclopentanetriol, 4-amino-5-[(R)-(1R)-methylsulfinyl]-, (1R,2R,3R,4S,5R)- [ACD/Index Name]
(1R,2R,3R,4S,5R)-4-amino-5-[(R)-methanesulfinyl]cyclopentane-1,2,3-triol
1,2,3-Cyclopentanetriol, 4-amino-5-(methylsulfinyl)- [ACD/Index Name]
1,2,3-Cyclopentanetriol, 4-amino-5-(methylsulfinyl)-, (1R-(1-α,2-α,3-α,4-α,5-β(R*)))-
102822-66-2 [RN]
Mannostatin B
  • Miscellaneous

    • Chemical Class:

      An amino cyclitol that is cyclopentane substituted by hydroxy groups at positions 1, 2 and 3, by an amino group at positon 4, and by a methylsulfinyl group at position 5 (the 1R,2R,3R,4S,5R-stereoisom er). It is isolated from the soil bacterium Streptoverticillium verticillium. ChEBI CHEBI:191198

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

Density: 1.6±0.1 g/cm3
Boiling Point: 453.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±6.0 kJ/mol
Flash Point: 228.3±28.7 °C
Index of Refraction: 1.671
Molar Refractivity: 44.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -3.25
ACD/LogD (pH 5.5): -5.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 106.4±5.0 dyne/cm
Molar Volume: 119.7±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) =  -4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 8.75E-008 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: -4.05 (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 :   3.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.05  (KowWin est)
  Log Kaw used:  -16.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2846
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2721  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7107
   Biowin6 (MITI Non-Linear Model):   0.2669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5293
 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):  1.17E-005 Pa (8.75E-008 mm Hg)
  Log Koa (Koawin est  ): 12.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  1.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3251 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (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: -4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.399E+015  hours   (9.996E+013 days)
    Half-Life from Model Lake : 2.617E+016  hours   (1.09E+015 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       1.44e-010       1.91         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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