ChemSpider 2D Image | 2-Heptyl-2,4-dimethyl-1,3-dioxolane | C12H24O2

2-Heptyl-2,4-dimethyl-1,3-dioxolane

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID215316

More details:






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

1,3-Dioxolane, 2-heptyl-2,4-dimethyl- [ACD/Index Name]
165191-91-3 [RN]
2-Heptyl-2,4-dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Heptyl-2,4-dimethyl-1,3-dioxolane [ACD/IUPAC Name]
2-Heptyl-2,4-diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
2-Nonanone propyleneglycol acetal
T5O COTJ B7 B1 D1 [WLN]

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

6H82GVN5JJ [DBID]
UNII:6H82GVN5JJ [DBID]
NSC58676 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 227.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 85.4±12.3 °C
Index of Refraction: 1.427
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1062.52
ACD/KOC (pH 5.5): 5103.31
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1062.52
ACD/KOC (pH 7.4): 5103.31
Polar Surface Area: 18 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 229.3±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0484  (Modified Grain method)
    Subcooled liquid VP: 0.0563 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):  4.82
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.099 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.647E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -1.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1180
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5166
   Biowin6 (MITI Non-Linear Model):   0.4181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4937
 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):  7.51 Pa (0.0563 mm Hg)
  Log Koa (Koawin est  ): 6.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  8.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-005 
       Mackay model           :  3.2E-005 
       Octanol/air (Koa) model:  7.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4332 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.35
      Log Koc:  1.637 

 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 = 2.867 (BCF = 736.5)
       log Kow used: 4.63 (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:              65.11  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    60.39  percent
    Total to Air:                4.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            10.1         1000       
   Water     16.5            360          1000       
   Soil      74              720          1000       
   Sediment  8.4             3.24e+003    0          
     Persistence Time: 467 hr




                    

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