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ChemSpider 2D Image | Lactaldehyde | C3H6O2

Lactaldehyde

  • Molecular FormulaC3H6O2
  • Average mass74.078 Da
  • Monoisotopic mass74.036781 Da
  • ChemSpider ID832

More details:






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

Lactaldehyde [Wiki]
(±)-2-Hydroxypropanal
2-Hydroxypropanal [ACD/IUPAC Name]
2-Hydroxypropanal [German] [ACD/IUPAC Name]
2-Hydroxypropanal [French] [ACD/IUPAC Name]
598-35-6 [RN]
DL-lactaldehyde
MFCD21662062 [MDL number]
Propanal, 2-hydroxy
Propanal, 2-hydroxy- [ACD/Index Name]
More...

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

1719827 [DBID]
C05999 [DBID]
CHEBI:18419 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 121.9±23.0 °C at 760 mmHg
Vapour Pressure: 6.8±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.0±6.0 kJ/mol
Flash Point: 36.8±15.2 °C
Index of Refraction: 1.397
Molar Refractivity: 17.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.33
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.33
Polar Surface Area: 37 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 73.3±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.416E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -3.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1556
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2178  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0140
   Biowin6 (MITI Non-Linear Model):   0.9830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8460
 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):  551 Pa (4.13 mm Hg)
  Log Koa (Koawin est  ): 2.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-009 
       Octanol/air (Koa) model:  2.64E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-007 
       Mackay model           :  4.36E-007 
       Octanol/air (Koa) model:  2.11E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5228 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.87  hours   (1.536 days)
    Half-Life from Model Lake :      474.4  hours   (19.77 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            9.68         1000       
   Water     48.6            360          1000       
   Soil      49.7            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 313 hr




                    

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