ChemSpider 2D Image | 2-Heptyl-1,3-dioxolane | C10H20O2

2-Heptyl-1,3-dioxolane

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID70445

More details:

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

1,3-Dioxolane, 2-heptyl- [ACD/Index Name]
2-(3-Heptyl)-1,3-dioxolane
224-438-9 [EINECS]
2-Heptyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Heptyl-1,3-dioxolane [ACD/IUPAC Name]
2-Heptyl-1,3-dioxolane [French] [ACD/IUPAC Name]
4359-57-3 [RN]
[4359-57-3] [RN]
2-HEPTYL-1,3-DIOXALANE OCTANAL GLYCOL ACETAL
2-HEPTYL-1,3-DIOXALANEOCTANALGLYCOLACETAL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 212.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 77.6±12.3 °C
Index of Refraction: 1.432
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.30
ACD/KOC (pH 5.5): 1358.90
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.30
ACD/KOC (pH 7.4): 1358.90
Polar Surface Area: 18 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 190.9±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.171  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  147.1
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  359.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-004  atm-m3/mole
   Group Method:   4.55E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -2.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0792
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8488  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5514
   Biowin6 (MITI Non-Linear Model):   0.5691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1204
 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):  21.3 Pa (0.16 mm Hg)
  Log Koa (Koawin est  ): 5.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-007 
       Octanol/air (Koa) model:  4.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  3.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9408 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.74
      Log Koc:  1.249 

 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 = 1.654 (BCF = 45.06)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.083  hours
    Half-Life from Model Lake :      176.4  hours   (7.351 days)

 Removal In Wastewater Treatment:
    Total removal:              13.02  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.86  percent
    Total to Air:                7.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            11.2         1000       
   Water     21.1            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.394           3.24e+003    0          
     Persistence Time: 414 hr

Click to predict properties on the Chemicalize site


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