ChemSpider 2D Image | 4-Methyl-2-pentyl-1,3-dioxolane | C9H18O2

4-Methyl-2-pentyl-1,3-dioxolane

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID14598

More details:

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

1,3-Dioxolane, 4-methyl-2-pentyl- [ACD/Index Name]
1599-49-1 [RN]
216-489-0 [EINECS]
4-Methyl-2-pentyl-1,3-dioxolan [German] [ACD/IUPAC Name]
4-Methyl-2-pentyl-1,3-dioxolane [ACD/IUPAC Name]
4-Méthyl-2-pentyl-1,3-dioxolane [French] [ACD/IUPAC Name]
(4-Methyl-2-pentyl-1,3-dioxolane)
[1599-49-1] [RN]
26563-74-6 [RN]
26563-75-7 [RN]
More...

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

LJ67NF091T [DBID]
UNII:LJ67NF091T [DBID]
AI3-37203 [DBID]
BRN 6186072 [DBID]
FEMA No. 3630 [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: 186.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 63.8±12.3 °C
Index of Refraction: 1.420
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.42
ACD/KOC (pH 5.5): 686.25
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.42
ACD/KOC (pH 7.4): 686.25
Polar Surface Area: 18 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 177.9±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.573  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  518.7
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1184.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-004  atm-m3/mole
   Group Method:   5.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -2.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0859
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1305  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4874
   Biowin6 (MITI Non-Linear Model):   0.3723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0924
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  70.1 Pa (0.526 mm Hg)
  Log Koa (Koawin est  ): 4.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-008 
       Octanol/air (Koa) model:  1.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-006 
       Mackay model           :  3.42E-006 
       Octanol/air (Koa) model:  1.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1127 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-006 (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 = 1.219 (BCF = 16.56)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.000122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.321  hours
    Half-Life from Model Lake :      185.3  hours   (7.722 days)

 Removal In Wastewater Treatment:
    Total removal:               8.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:                5.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            10.2         1000       
   Water     25              360          1000       
   Soil      73.3            720          1000       
   Sediment  0.171           3.24e+003    0          
     Persistence Time: 379 hr

Click to predict properties on the Chemicalize site


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