ChemSpider 2D Image | Hept-2-ulose | C7H14O7

Hept-2-ulose

  • Molecular FormulaC7H14O7
  • Average mass210.182 Da
  • Monoisotopic mass210.073959 Da
  • ChemSpider ID92980

More details:

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

1,3,4,5,6,7-Hexahydroxy-2-heptanon [German] [ACD/IUPAC Name]
1,3,4,5,6,7-Hexahydroxy-2-heptanone [ACD/IUPAC Name]
1,3,4,5,6,7-Hexahydroxy-2-heptanone [French] [ACD/IUPAC Name]
222-795-5 [EINECS]
2-Heptulose [ACD/Index Name]
3615-44-9 [RN]
Hept-2-ulose
(3S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
altro-Heptulose
D-1,3,4,5,6,7-Hexahydroxy-heptan-2-one
More...

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

NSC1216 [DBID]
NSC1217 [DBID]
NSC226836 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 628.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 347.6±28.0 °C
Index of Refraction: 1.597
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -2.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 101.7±3.0 dyne/cm
Molar Volume: 127.7±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-010  (Modified Grain method)
    MP  (exp database):  151 deg C
    Subcooled liquid VP: 5.67E-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: -1.92 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.186E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -6.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6067
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6720  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2990  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0676
   Biowin6 (MITI Non-Linear Model):   0.9776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  7.56E-007 Pa (5.67E-009 mm Hg)
  Log Koa (Koawin est  ): 4.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97 
       Octanol/air (Koa) model:  1.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  8.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6932 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.267E+005  hours   (5279 days)
    Half-Life from Model Lake : 1.382E+006  hours   (5.759E+004 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       0.586           3.85         1000       
   Water     41.4            208          1000       
   Soil      58              416          1000       
   Sediment  0.0716          1.87e+003    0          
     Persistence Time: 258 hr

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