ChemSpider 2D Image | (6E)-6-(Hydroxyimino)-1,2,3,4,5-hexanepentol | C6H13NO6

(6E)-6-(Hydroxyimino)-1,2,3,4,5-hexanepentol

  • Molecular FormulaC6H13NO6
  • Average mass195.171 Da
  • Monoisotopic mass195.074280 Da
  • ChemSpider ID4518551
  • Double-bond stereo - Double-bond stereo


More details:






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

(6E)-6-(Hydroxyimino)-1,2,3,4,5-hexanepentol [ACD/IUPAC Name]
(6E)-6-(Hydroxyimino)-1,2,3,4,5-hexanepentol [French] [ACD/IUPAC Name]
(6E)-6-(Hydroxyimino)-1,2,3,4,5-hexanpentol [German] [ACD/IUPAC Name]
(1E)-2,3,4,5,6-pentahydroxyhexanal oxime
(6E)-6-(hydroxyimino)hexane-1,2,3,4,5-pentol
(6E)-6-HYDROXYIMINOHEXANE-1,2,3,4,5-PENTOL
2,3,4,5,6-Pentahydroxyhexanal oxime
20275-00-7 [RN]
608-81-1 [RN]
6336-64-7 [RN]
More...

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

AIDS018496 [DBID]
AIDS-018496 [DBID]
NSC19777 [DBID]
NSC21564 [DBID]
NSC39317 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 633.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 435.6±20.8 °C
Index of Refraction: 1.566
Molar Refractivity: 38.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.48
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 134 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 69.8±7.0 dyne/cm
Molar Volume: 117.6±7.0 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) =  -3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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: -3.67 (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 :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.67  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4483
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5677  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7333
   Biowin6 (MITI Non-Linear Model):   0.8633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6966
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 9.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.0795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1974 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (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: -3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.873E+011  hours   (2.864E+010 days)
    Half-Life from Model Lake : 7.498E+012  hours   (3.124E+011 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       3.76e-006       5.33         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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