ChemSpider 2D Image | Volemitol | C7H16O7

Volemitol

  • Molecular FormulaC7H16O7
  • Average mass212.198 Da
  • Monoisotopic mass212.089600 Da
  • ChemSpider ID390172

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,5R,6R)-1,2,3,4,5,6,7-Heptaneheptol [ACD/IUPAC Name]
(2R,3R,5R,6R)-1,2,3,4,5,6,7-Heptaneheptol [French] [ACD/IUPAC Name]
(2R,3R,5R,6R)-1,2,3,4,5,6,7-Heptanheptol [German] [ACD/IUPAC Name]
207-675-2 [EINECS]
488-38-0 [RN]
D-glycero-D-manno-Heptitol [ACD/Index Name]
D-GLYCERO-D-TALO-HEPTITOL
Q4DGQ5L6AJ
Volemitol [Wiki]
(2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
More...

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

C08260 [DBID]
ZINC03979006 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 625.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 319.0±24.7 °C
Index of Refraction: 1.618
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -5.69
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 108.4±3.0 dyne/cm
Molar Volume: 128.5±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) =  -3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-011  (Modified Grain method)
    MP  (exp database):  188 deg C
    Subcooled liquid VP: 2.71E-009 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: -3.46 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.46e+004 mg/L (18 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) =  64600.00
       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 :   3.52E-014  atm-m3/mole
   Group Method:   7.92E-034  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.46  (KowWin est)
  Log Kaw used:  -11.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7576
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8500  (days        )
   Biowin4 (Primary Survey Model) :   4.4477  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0543
   Biowin6 (MITI Non-Linear Model):   0.9779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9882
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 8.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  5.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.00471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3847 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.35
      Log Koc:  1.015 

 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: -3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+010  hours   (1.01E+009 days)
    Half-Life from Model Lake : 2.643E+011  hours   (1.101E+010 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       0.00263         4.25         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

Click to predict properties on the Chemicalize site


Advertisement