ChemSpider 2D Image | 3,3-Dimethylpentanal | C7H14O

3,3-Dimethylpentanal

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID2955624

More details:

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

3,3-Dimethylpentanal [ACD/IUPAC Name]
3,3-Dimethylpentanal [German] [ACD/IUPAC Name]
3,3-Diméthylpentanal [French] [ACD/IUPAC Name]
Pentanal, 3,3-dimethyl- [ACD/Index Name]
118993-47-8 [RN]
MFCD05149166

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 136.4±9.0 °C at 760 mmHg
    Vapour Pressure: 7.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.4±3.0 kJ/mol
    Flash Point: 24.5±7.8 °C
    Index of Refraction: 1.405
    Molar Refractivity: 34.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.88
    ACD/KOC (pH 5.5): 357.27
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.88
    ACD/KOC (pH 7.4): 357.27
    Polar Surface Area: 17 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 24.5±3.0 dyne/cm
    Molar Volume: 141.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1452
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6279.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-004  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.375E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -1.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7939
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9515
   Biowin6 (MITI Non-Linear Model):   0.9641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4377
 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):  1.12E+003 Pa (8.37 mm Hg)
  Log Koa (Koawin est  ): 4.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-009 
       Octanol/air (Koa) model:  3.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.71E-008 
       Mackay model           :  2.15E-007 
       Octanol/air (Koa) model:  2.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2722 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.34
      Log Koc:  1.349 

 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 = 0.977 (BCF = 9.494)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.631  hours
    Half-Life from Model Lake :      118.3  hours   (4.93 days)

 Removal In Wastewater Treatment:
    Total removal:              17.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:               15.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.34            11           1000       
   Water     31.8            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 251 hr

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