ChemSpider 2D Image | 2,3-Dimethylbutanal | C6H12O

2,3-Dimethylbutanal

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID92814

More details:

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

2,3-Dimethylbutanal [ACD/IUPAC Name]
2,3-Dimethylbutanal [German] [ACD/IUPAC Name]
2,3-Diméthylbutanal [French] [ACD/IUPAC Name]
2,3-DIMETHYL-BUTYRALDEHYDE
2109-98-0 [RN]
218-299-3 [EINECS]
Butanal, 2,3-dimethyl- [ACD/Index Name]
2,3-dimethylbutyraldehyde
2164-65-0 [RN]
MFCD18642276 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 110.8±8.0 °C at 760 mmHg
Vapour Pressure: 23.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 18.3±10.7 °C
Index of Refraction: 1.392
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.60
ACD/KOC (pH 5.5): 175.66
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.60
ACD/KOC (pH 7.4): 175.66
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 125.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4541
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-004  atm-m3/mole
   Group Method:   4.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.113E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -2.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9845
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8999  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7254
   Biowin6 (MITI Non-Linear Model):   0.9035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3882
 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):  3.97E+003 Pa (29.8 mm Hg)
  Log Koa (Koawin est  ): 3.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-010 
       Octanol/air (Koa) model:  1.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-008 
       Mackay model           :  6.04E-008 
       Octanol/air (Koa) model:  1.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9806 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.03
      Log Koc:  1.115 

 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 = 0.572 (BCF = 3.73)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.338  hours
    Half-Life from Model Lake :      109.4  hours   (4.559 days)

 Removal In Wastewater Treatment:
    Total removal:              18.28  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:               16.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.15            8.28         1000       
   Water     45.8            360          1000       
   Soil      50              720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 175 hr

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