ChemSpider 2D Image | 2,4-Dimethyl-2-(4-methyl-3-pentenyl)-1,3-dioxolane | C11H20O2

2,4-Dimethyl-2-(4-methyl-3-pentenyl)-1,3-dioxolane

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID98237

More details:






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

1,3-Dioxolane, 2,4-dimethyl-2-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
1,3-Dioxolane, 2,4-dimethyl-2-(4-methyl-3-pentenyl)-
2,4-Dimethyl-2-(4-methyl-3-penten-1-yl)-1,3-dioxolan [German] [ACD/IUPAC Name]
2,4-Dimethyl-2-(4-methyl-3-penten-1-yl)-1,3-dioxolane [ACD/IUPAC Name]
2,4-Diméthyl-2-(4-méthyl-3-pentén-1-yl)-1,3-dioxolane [French] [ACD/IUPAC Name]
2,4-Dimethyl-2-(4-methyl-3-pentenyl)-1,3-dioxolane
2,4-Dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane
269-499-2 [EINECS]
6-Methyl-5-hepten-2-one propyleneglycol acetal
6-METHYL-5-HEPTEN-2-ONE PROPYLENEGLYCOL ACETAL, CIS-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R3X87906N8 [DBID]
VG7Q8V87SI [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 87.0±16.0 °C
Index of Refraction: 1.438
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.48
ACD/KOC (pH 5.5): 1730.30
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.48
ACD/KOC (pH 7.4): 1730.30
Polar Surface Area: 18 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 206.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.83
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -2.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2188
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3733
   Biowin6 (MITI Non-Linear Model):   0.1769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4330
 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):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 6.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  2.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  2.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7857 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.202 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.7
      Log Koc:  1.294 

 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 = 2.367 (BCF = 232.7)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000223 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.949  hours
    Half-Life from Model Lake :      167.8  hours   (6.992 days)

 Removal In Wastewater Treatment:
    Total removal:              34.92  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    27.78  percent
    Total to Air:                6.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0352          0.505        1000       
   Water     11.5            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  2.6             8.1e+003     0          
     Persistence Time: 976 hr




                    

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