ChemSpider 2D Image | Reuterin | C3H6O2

Reuterin

  • Molecular FormulaC3H6O2
  • Average mass74.078 Da
  • Monoisotopic mass74.036781 Da
  • ChemSpider ID67601

More details:






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

2134-29-4 [RN]
218-365-1 [EINECS]
3-Hydroxypropanal [ACD/IUPAC Name]
3-Hydroxypropanal [German] [ACD/IUPAC Name]
3-Hydroxypropanal [French] [ACD/IUPAC Name]
3-hydroxypropionaldehyde
3-Oxo-1-propanol
b-Hydroxypropanal
b-Hydroxypropionaldehyde
hydracrylaldehyde
More...

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

C00969 [DBID]
CHEBI:17871 [DBID]
  • Miscellaneous
    • Stability:

      Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      No toxicological data - treat as potentially hazardous. OU Chemical Safety Data (No longer updated) More details

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

Density: 1.0±0.1 g/cm3
Boiling Point: 168.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.1±6.0 kJ/mol
Flash Point: 61.8±15.2 °C
Index of Refraction: 1.400
Molar Refractivity: 17.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.38
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.38
Polar Surface Area: 37 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 72.9±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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.14 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-009  atm-m3/mole
   Group Method:   9.74E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -6.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1556
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2178  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1631
   Biowin6 (MITI Non-Linear Model):   0.9933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1434
 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):  172 Pa (1.29 mm Hg)
  Log Koa (Koawin est  ): 5.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-008 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-007 
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5107 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.174E+005  hours   (2.156E+004 days)
    Half-Life from Model Lake : 5.644E+006  hours   (2.352E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0224          7.44         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 570 hr




                    

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