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ChemSpider 2D Image | Glyceraldehyde | C3H6O3

Glyceraldehyde

  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID731

More details:






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

Glyceraldehyde [Wiki]
(±)-2,3-dihydroxy-Propanal
(±)-glyceraldehyde
(±)-Glyceraldehyde
1,3-Propanediol [ACD/Index Name] [ACD/IUPAC Name]
2,3-Dihydroxypropanal [ACD/IUPAC Name]
2,3-Dihydroxypropanal [German] [ACD/IUPAC Name]
2,3-Dihydroxypropanal [French] [ACD/IUPAC Name]
200-290-0 [EINECS]
56-82-6 [RN]
More...

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

DI19XSG16H [DBID]
MFCD00064379 [DBID]
UNII:DI19XSG16H [DBID]
41A680M0WB [DBID]
49810_FLUKA [DBID]
AI3-24475 [DBID]
bmse000225 [DBID]
BRN 0635844 [DBID]
C02154 [DBID]
CHEBI:5445 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 228.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.0±6.0 kJ/mol
Flash Point: 106.0±14.7 °C
Index of Refraction: 1.454
Molar Refractivity: 19.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.98
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.98
Polar Surface Area: 58 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 70.8±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00174  (Modified Grain method)
    MP  (exp database):  145 deg C
    Subcooled liquid VP: 0.0286 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.92e+004 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  29200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.062E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -4.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3068
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3424  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1766
   Biowin6 (MITI Non-Linear Model):   0.9934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0843
 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):  3.81 Pa (0.0286 mm Hg)
  Log Koa (Koawin est  ): 3.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-007 
       Octanol/air (Koa) model:  9.93E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-005 
       Mackay model           :  6.29E-005 
       Octanol/air (Koa) model:  7.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0528 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.57E-005 (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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1082  hours   (45.09 days)
    Half-Life from Model Lake : 1.188E+004  hours   (495.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            6.41         1000       
   Water     43.4            208          1000       
   Soil      55.3            416          1000       
   Sediment  0.0752          1.87e+003    0          
     Persistence Time: 236 hr




                    

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