Found 21 results

Search term: MF = 'C_{3}H_{8}O_{2}'

ChemSpider 2D Image | propanediol | C3H8O2

propanediol

  • Molecular FormulaC3H8O2
  • Average mass76.094 Da
  • Monoisotopic mass76.052429 Da
  • ChemSpider ID118898

More details:






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

1,1-Propandiol [German] [ACD/IUPAC Name]
1,1-Propanediol [ACD/Index Name] [ACD/IUPAC Name]
1,1-Propanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
Propandiol
propane diol
Propane-1,1-diol
propanediol [Wiki]
(R)-(-)-Propanediol
(S)-(+)-Propanediol
1,2-Propanediol,3,3'-[(dibutylstannylene)bis(thio)]bis-
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 149.2±8.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.0±6.0 kJ/mol
Flash Point: 61.9±13.0 °C
Index of Refraction: 1.430
Molar Refractivity: 19.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.82
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.82
Polar Surface Area: 40 Å2
Polarizability: 7.5±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 73.4±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.053e+005
       log Kow used: 0.12 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-007  atm-m3/mole
   Group Method:   4.06E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -5.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0288
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3509  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9968  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8072
   Biowin6 (MITI Non-Linear Model):   0.9362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8822
 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):  141 Pa (1.06 mm Hg)
  Log Koa (Koawin est  ): 5.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-008 
       Octanol/air (Koa) model:  4.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-007 
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  3.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8271 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2936  hours   (122.3 days)
    Half-Life from Model Lake :  3.21E+004  hours   (1338 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.27            8.33         1000       
   Water     41.4            208          1000       
   Soil      57.3            416          1000       
   Sediment  0.0724          1.87e+003    0          
     Persistence Time: 254 hr




                    

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