ChemSpider 2D Image | glutaral | C5H8O2

glutaral

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID3365

More details:



Featured data source



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

111-30-8 [RN]
glutaral [Wiki]
Glutaraldehyd [German] [ACD/IUPAC Name]
Glutaraldehyde [ACD/IUPAC Name]
Glutaraldéhyde [French] [ACD/IUPAC Name]
glutaralum
Glutardialdehyde
Glutaric acid dialdehyde
Glutaric aldehyde
glutaric dialdehyde
More...

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

CHEBI:64276 [DBID]
340855_SIAL [DBID]
3802_SIAL [DBID]
49626_FLUKA [DBID]
AIDS009276 [DBID]
AIDS-009276 [DBID]
Bio1_000462 [DBID]
Bio1_000951 [DBID]
Bio1_001440 [DBID]
BRN 0605390 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 189.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 66.0±16.8 °C
Index of Refraction: 1.399
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.90
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.90
Polar Surface Area: 34 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 105.7±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  188 dec deg C
    VP  (exp database):  6.00E-01 mm Hg at 30 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.672e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0998e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-007  atm-m3/mole
   Group Method:   2.39E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -5.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2691
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0226  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3853
   Biowin6 (MITI Non-Linear Model):   0.9984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1592
 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):  80 Pa (0.6 mm Hg)
  Log Koa (Koawin est  ): 5.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-008 
       Octanol/air (Koa) model:  3.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-006 
       Mackay model           :  3E-006 
       Octanol/air (Koa) model:  2.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8857 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094
      Log Koc:  0.039 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.451E+004  hours   (1021 days)
    Half-Life from Model Lake : 2.675E+005  hours   (1.115E+004 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       0.4             10.8         1000       
   Water     41.2            360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0759          3.24e+003    0          
     Persistence Time: 484 hr




                    

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