ChemSpider 2D Image | 2-Nonyl-1,3-dioxolane | C12H24O2

2-Nonyl-1,3-dioxolane

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID70435

More details:

Featured data source
The Merck Index Online

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

1,3-Dioxolane, 2-nonyl- [ACD/Index Name]
224-422-1 [EINECS]
2-N-Nonyl-1,3-dioxolane
2-Nonyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Nonyl-1,3-dioxolane [ACD/IUPAC Name]
2-Nonyl-1,3-dioxolane [French] [ACD/IUPAC Name]
4353-06-4 [RN]
[4353-06-4] [RN]
04/06/4353
2-Nonyldioxolane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z1S2N84X7X [DBID]
04.06.4353 [DBID]
AI3-22560 [DBID]
NSC 6620 [DBID]
NSC6620 [DBID]
UNII:Z1S2N84X7X [DBID]
UNII-Z1S2N84X7X [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 247.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.5±3.0 kJ/mol
    Flash Point: 95.9±12.3 °C
    Index of Refraction: 1.438
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1096.08
    ACD/KOC (pH 5.5): 5218.19
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1096.08
    ACD/KOC (pH 7.4): 5218.19
    Polar Surface Area: 18 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 31.9±3.0 dyne/cm
    Molar Volume: 223.9±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0271  (Modified Grain method)
    Subcooled liquid VP: 0.028 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):  15.49
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-004  atm-m3/mole
   Group Method:   9.09E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.611E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -1.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0659
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0375  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8083  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5668
   Biowin6 (MITI Non-Linear Model):   0.5811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0684
 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):  3.73 Pa (0.028 mm Hg)
  Log Koa (Koawin est  ): 5.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  2.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-005 
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  1.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7669 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.35
      Log Koc:  1.781 

 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 = 1.410 (BCF = 25.71)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000286 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.342  hours
    Half-Life from Model Lake :        166  hours   (6.918 days)

 Removal In Wastewater Treatment:
    Total removal:              38.56  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    30.22  percent
    Total to Air:                8.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            9.96         1000       
   Water     17.9            360          1000       
   Soil      78.3            720          1000       
   Sediment  2.49            3.24e+003    0          
     Persistence Time: 436 hr

    Click to predict properties on the Chemicalize site


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