ChemSpider 2D Image | (+)-streptol | C7H12O5

(+)-streptol

  • Molecular FormulaC7H12O5
  • Average mass176.167 Da
  • Monoisotopic mass176.068466 Da
  • ChemSpider ID4450703

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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Natural Product Updates

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(+)-streptol
(1S,2S,3S,4R)-5-(Hydroxymethyl)-5-cyclohexen-1,2,3,4-tetrol [German] [ACD/IUPAC Name]
(1S,2S,3S,4R)-5-(Hydroxymethyl)-5-cyclohexene-1,2,3,4-tetrol [ACD/IUPAC Name]
(1S,2S,3S,4R)-5-(Hydroxyméthyl)-5-cyclohexène-1,2,3,4-tétrol [French] [ACD/IUPAC Name]
111136-25-5 [RN]
5-Cyclohexene-1,2,3,4-tetrol, 5-(hydroxymethyl)-, (1S,2S,3S,4R)- [ACD/Index Name]
streptol
VALIENOL
(1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
5-HYDROXYMETHYL-CHONDURITOL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 377.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 193.7±22.5 °C
Index of Refraction: 1.690
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.05
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.05
Polar Surface Area: 101 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 115.2±3.0 dyne/cm
Molar Volume: 104.3±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) =  -2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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: -2.51 (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:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.364E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.51  (KowWin est)
  Log Kaw used:  -9.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4573
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6097  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0991
   Biowin6 (MITI Non-Linear Model):   0.9169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6102
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 6.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  1.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.000123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1176 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.9 (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: -2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.422E+007  hours   (2.676E+006 days)
    Half-Life from Model Lake : 7.006E+008  hours   (2.919E+007 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       0.00346         0.485        1000       
   Water     34.8            208          1000       
   Soil      65.2            416          1000       
   Sediment  0.0602          1.87e+003    0          
     Persistence Time: 379 hr

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