ChemSpider 2D Image | (2S)-2-Methylpentanal | C6H12O

(2S)-2-Methylpentanal

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID5366601
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Methylpentanal [ACD/IUPAC Name]
(2S)-2-Methylpentanal [German] [ACD/IUPAC Name]
(2S)-2-Méthylpentanal [French] [ACD/IUPAC Name]
Pentanal, 2-methyl-, (2S)- [ACD/Index Name]
(2S)-2-methylvaleraldehyde
(S)-2-METHYL-PENTANAL
123-15-9 [RN]
204-605-2 [EINECS]
2-Methylvaleraldehyde
82043-22-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02015539 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 118.1±8.0 °C at 760 mmHg
Vapour Pressure: 16.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 16.7±0.0 °C
Index of Refraction: 1.394
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.42
ACD/KOC (pH 5.5): 198.95
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.42
ACD/KOC (pH 7.4): 198.95
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 125.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.9  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  117 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3930
       log Kow used: 1.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4200 mg/L (25 deg C)
        Exper. Ref:  LEWIS,RJ ET AL. (1993)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12915 mg/L
    Wat Sol (Exper. database match) =  4200.00
       Exper. Ref:  LEWIS,RJ ET AL. (1993)

 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:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.003E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -2.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.794
      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)    :   0.8745
   Biowin6 (MITI Non-Linear Model):   0.9599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6856
 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):  2.23E+003 Pa (16.7 mm Hg)
  Log Koa (Koawin est  ): 3.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-009 
       Octanol/air (Koa) model:  1.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-008 
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  1.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8765 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.22
      Log Koc:  1.182 

 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 = 0.628 (BCF = 4.249)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.605  hours
    Half-Life from Model Lake :      112.3  hours   (4.681 days)

 Removal In Wastewater Treatment:
    Total removal:              16.18  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:               14.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.79            8.89         1000       
   Water     42.1            360          1000       
   Soil      54              720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 197 hr




                    

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