ChemSpider 2D Image | (1R,2S,3R,4S,5S)-1,2,3,4,5-Cyclohexanepentol | C6H12O5

(1R,2S,3R,4S,5S)-1,2,3,4,5-Cyclohexanepentol

  • Molecular FormulaC6H12O5
  • Average mass164.156 Da
  • Monoisotopic mass164.068466 Da
  • ChemSpider ID10375603

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,3R,4S,5S)-1,2,3,4,5-Cyclohexanepentol [ACD/IUPAC Name]
(1R,2S,3R,4S,5S)-1,2,3,4,5-Cyclohexanepentol [French] [ACD/IUPAC Name]
(1R,2S,3R,4S,5S)-1,2,3,4,5-Cyclohexanpentol [German] [ACD/IUPAC Name]
(1R,2S,3R,4S,5S)-Cyclohexane-1,2,3,4,5-pentol
1,2,3,4,5-Cyclohexanepentol, (1α,2α,3α,4β,5α)- [ACD/Index Name]
(+)-epi-Quercitol
(1S,2S,3S,4S,5R)-Cyclohexane-1,2,3,4,5-pentaol
131435-06-8 [RN]
19776-68-2 [RN]
D-epi-Inositol, 2-deoxy-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 293.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.9±6.0 kJ/mol
Flash Point: 146.2±21.9 °C
Index of Refraction: 1.708
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.66
Polar Surface Area: 101 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 80.6±3.0 dyne/cm
Molar Volume: 91.4±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) =  -2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-009  (Modified Grain method)
    MP  (exp database):  236 deg C
    Subcooled liquid VP: 5.04E-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: -2.33 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.1e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  110000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-012  atm-m3/mole
   Group Method:   4.88E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.767E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.33  (KowWin est)
  Log Kaw used:  -9.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4630
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6362  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2581  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1114
   Biowin6 (MITI Non-Linear Model):   0.9166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5771
 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):  6.72E-005 Pa (5.04E-007 mm Hg)
  Log Koa (Koawin est  ): 7.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  3.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.000256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4760 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.699 (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: -2.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.573E+007  hours   (3.572E+006 days)
    Half-Life from Model Lake : 9.353E+008  hours   (3.897E+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       0.0126          4.8          1000       
   Water     34.6            208          1000       
   Soil      65.3            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 384 hr

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