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ChemSpider 2D Image | HEPTANAL 1,2-GLYCERYL ACETAL | C10H20O3

HEPTANAL 1,2-GLYCERYL ACETAL

  • Molecular FormulaC10H20O3
  • Average mass188.264 Da
  • Monoisotopic mass188.141251 Da
  • ChemSpider ID14814

More details:






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

(2-Hexyl-1,3-dioxolan-4-yl)methanol [ACD/IUPAC Name]
(2-Hexyl-1,3-dioxolan-4-yl)methanol [German] [ACD/IUPAC Name]
(2-Hexyl-1,3-dioxolan-4-yl)méthanol [French] [ACD/IUPAC Name]
1,3-Dioxolane-4-methanol, 2-hexyl- [ACD/Index Name]
1708-35-6 [RN]
216-960-0 [EINECS]
HEPTANAL 1,2-GLYCERYL ACETAL
1,3-Dioxolane-4-methanol,2-hexyl-
2-Hexyl-(4-hydroxymethyl)-1,3-dioxolane
2-Hexyl-1,3-dioxolane-4-methanol
More...

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

63ZBP77DDC [DBID]
UNII:63ZBP77DDC [DBID]
BRN 0108185 [DBID]
FEMA No. 2542 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 271.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.2±6.0 kJ/mol
Flash Point: 132.4±4.2 °C
Index of Refraction: 1.443
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.07
ACD/KOC (pH 5.5): 388.27
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.07
ACD/KOC (pH 7.4): 388.27
Polar Surface Area: 39 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 193.0±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000238  (Modified Grain method)
    Subcooled liquid VP: 0.000409 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):  1540
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9944.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-009  atm-m3/mole
   Group Method:   8.68E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -6.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2304
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2241  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9552  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6576
   Biowin6 (MITI Non-Linear Model):   0.6117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1719
 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):  0.0545 Pa (0.000409 mm Hg)
  Log Koa (Koawin est  ): 8.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-005 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00198 
       Mackay model           :  0.00438 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6619 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00318 (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 = 1.124 (BCF = 13.3)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+005  hours   (5645 days)
    Half-Life from Model Lake : 1.478E+006  hours   (6.158E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0948          7.86         1000       
   Water     20.5            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 686 hr




                    

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