ChemSpider 2D Image | Aldol | C4H8O2

Aldol

  • Molecular FormulaC4H8O2
  • Average mass88.105 Da
  • Monoisotopic mass88.052429 Da
  • ChemSpider ID7609

More details:



Featured data source



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

107-89-1 [RN]
203-530-2 [EINECS]
3-Hydroxybutanal [ACD/IUPAC Name]
3-Hydroxybutanal [German] [ACD/IUPAC Name]
3-Hydroxybutanal [French] [ACD/IUPAC Name]
8C6G962B53
Acetaldol
Aldol [Wiki]
Butanal, 3-hydroxy- [ACD/Index Name]
ES3150000
More...

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

UN 2839 [DBID]
AI3-18874 [DBID]
BRN 1735845 [DBID]
HSDB 2663 [DBID]
NSC 7610 [DBID]
NSC7610 [DBID]
UN2839 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 162.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.4±6.0 kJ/mol
Flash Point: 58.7±15.2 °C
Index of Refraction: 1.410
Molar Refractivity: 22.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.77
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.02
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.02
Polar Surface Area: 37 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 89.8±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  83 @ 20 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.72 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-009  atm-m3/mole
   Group Method:   2.28E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -6.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1490
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1868  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0217
   Biowin6 (MITI Non-Linear Model):   0.9834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8720
 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):  157 Pa (1.18 mm Hg)
  Log Koa (Koawin est  ): 6.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  2.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  2.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4098 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-006 (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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.41E+005  hours   (1.004E+004 days)
    Half-Life from Model Lake :  2.63E+006  hours   (1.096E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0499          5.3          1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 553 hr




                    

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