ChemSpider 2D Image | 1,3-Propanediol | C3H4O4

1,3-Propanediol

  • Molecular FormulaC3H4O4
  • Average mass104.062 Da
  • Monoisotopic mass104.010956 Da
  • ChemSpider ID4925681
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2,3-Dihydroxyacrylic acid [ACD/IUPAC Name]
(2Z)-2,3-Dihydroxyacrylsäure [German] [ACD/IUPAC Name]
1,3-Propanediol [ACD/Index Name] [ACD/IUPAC Name]
2-Propenoic acid, 2,3-dihydroxy-, (2Z)- [ACD/Index Name]
Acide (2Z)-2,3-dihydroxyacrylique [French] [ACD/IUPAC Name]
β-propylene glycol

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

Density: 1.7±0.1 g/cm3
Boiling Point: 329.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.3±6.0 kJ/mol
Flash Point: 167.4±24.4 °C
Index of Refraction: 1.585
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.30
ACD/LogD (pH 5.5): -2.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 93.8±3.0 dyne/cm
Molar Volume: 61.1±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) =  -0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 4.1E-005 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: -0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0045e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.75  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0882
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6538  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3421  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9122
   Biowin6 (MITI Non-Linear Model):   0.9366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2149
 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):  0.00547 Pa (4.1E-005 mm Hg)
  Log Koa (Koawin est  ): 4.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000549 
       Octanol/air (Koa) model:  1.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0194 
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  8.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2150 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.112 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0307 (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: -0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5744  hours   (239.3 days)
    Half-Life from Model Lake : 6.275E+004  hours   (2614 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            7.82         1000       
   Water     41              208          1000       
   Soil      57.9            416          1000       
   Sediment  0.071           1.87e+003    0          
     Persistence Time: 263 hr




                    

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